| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:15:36 UTC |
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| Update Date | 2016-11-09 01:22:59 UTC |
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| Accession Number | CHEM043776 |
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| Identification |
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| Common Name | Thiencarbazone |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| 4-({[hydroxy(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methylidene]amino}sulfonyl)-5-methylthiophene-3-carboxylate | Generator | | 4-({[hydroxy(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methylidene]amino}sulphonyl)-5-methylthiophene-3-carboxylate | Generator | | 4-({[hydroxy(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methylidene]amino}sulphonyl)-5-methylthiophene-3-carboxylic acid | Generator |
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| Chemical Formula | C11H12N4O7S2 |
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| Average Molecular Mass | 376.360 g/mol |
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| Monoisotopic Mass | 376.015 g/mol |
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| CAS Registry Number | 936331-72-5 |
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| IUPAC Name | 4-({[hydroxy(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methylidene]amino}sulfonyl)-5-methylthiophene-3-carboxylic acid |
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| Traditional Name | 4-{[hydroxy(3-methoxy-4-methyl-5-oxo-1,2,4-triazol-1-yl)methylidene]aminosulfonyl}-5-methylthiophene-3-carboxylic acid |
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| SMILES | COC1=NN(C(O)=NS(=O)(=O)C2=C(C)SC=C2C(O)=O)C(=O)N1C |
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| InChI Identifier | InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17) |
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| InChI Key | GLDAZAQRGCSFNP-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. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group. |
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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 |
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| Alternative Parents | |
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| Substituents | - Thiophene carboxylic acid
- Alkyl aryl ether
- Sulfonylurea
- Azole
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- 1,2,4-triazole
- Aminosulfonyl compound
- Heteroaromatic compound
- Triazoline
- Carbonic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Azacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | splash10-05q9-0439000000-74d55eb0cd468bd4fd3c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w30-0900000000-1bab04472aec235df473 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007d-9300000000-a236348080a2f19f1de9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-de3ecb666c48b4b4560e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05yi-6967000000-48c4c3b579a0c187e0d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pi0-9400000000-83d4f9b91c3dd6d84271 | 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 | 20056440 |
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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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