| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:44:44 UTC |
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| Update Date | 2016-11-09 01:14:27 UTC |
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| Accession Number | CHEM011785 |
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| Identification |
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| Common Name | 3-Thiophenecarboxylic acid, 4-[[[(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]-5-methyl-, methyl ester |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-Methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulfonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate | Generator | | 3-Methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulphonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate | Generator | | 3-Methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulphonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid | Generator |
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| Chemical Formula | C12H14N4O7S2 |
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| Average Molecular Mass | 390.390 g/mol |
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| Monoisotopic Mass | 390.030 g/mol |
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| CAS Registry Number | 317815-83-1 |
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| IUPAC Name | 3-methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulfonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid |
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| Traditional Name | 3-methoxy-N-[4-(methoxycarbonyl)-2-methylthiophen-3-ylsulfonyl]-4-methyl-5-oxo-1,2,4-triazole-1-carboximidic acid |
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| SMILES | COC(=O)C1=CSC(C)=C1S(=O)(=O)N=C(O)N1N=C(OC)N(C)C1=O |
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| InChI Identifier | InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) |
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| InChI Key | XSKZXGDFSCCXQX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thiophenes |
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| Sub Class | Thiophene carboxylic acids and derivatives |
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| Direct Parent | Thiophene carboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Thiophene carboxylic acid or derivatives
- Alkyl aryl ether
- Sulfonylurea
- Azole
- Triazoline
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid or derivatives
- Methyl ester
- Aminosulfonyl compound
- 1,2,4-triazole
- Sulfonyl
- Carboxylic acid ester
- Carbonic acid derivative
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-2679000000-011a958bb63c38269e90 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-0900000000-df7eeaca5008a85b006f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abi-9500000000-0b5fc0f9eef312c9ca81 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9001000000-33fc8ec1270a35de52b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a7r-6948000000-88ec223e95c7ae8b2919 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9300000000-0882d88f74f30de27889 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 11205153 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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