2'-(4-chloro-3-cyano-5-formyl-2-thienyl)azo-5'-diethylaminoacetanilide (CHEM044802)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:08 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044802
Identification
Common Name2'-(4-chloro-3-cyano-5-formyl-2-thienyl)azo-5'-diethylaminoacetanilide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidateGenerator
Chemical FormulaC18H18ClN5O2S
Average Molecular Mass403.890 g/mol
Monoisotopic Mass403.087 g/mol
CAS Registry Number104366-25-8
IUPAC NameN-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid
Traditional NameN-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid
SMILESCCN(CC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C(C#N)C(Cl)=C(S1)C=O
InChI IdentifierInChI=1S/C18H18ClN5O2S/c1-4-24(5-2)12-6-7-14(15(8-12)21-11(3)26)22-23-18-13(9-20)17(19)16(10-25)27-18/h6-8,10H,4-5H2,1-3H3,(H,21,26)
InChI KeyLEIMRDFPISBEPH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • Tertiary aliphatic/aromatic amine
  • N-arylamide
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Aryl-aldehyde
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Acetamide
  • Thiophene
  • Vinylogous halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azo compound
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Nitrile
  • Carbonitrile
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.76ALOGPS
logP5.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area101.41 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity113.08 m³·mol⁻¹ChemAxon
Polarizability41.86 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w99-0459400000-15a8d9060ac69999aef1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0292-0519000000-e0bc9e96cfe2fc90cf86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02vi-0910000000-60c059c5f61269318a11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-1537900000-29c0a3acba81e983bb79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2069000000-ce24691d104e18f4f011Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-7900000000-55d754cac83f91a50080Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID14766521
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available