methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate (CHEM044664)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:27:43 UTC
Update Date2026-03-31 18:48:51 UTC
Accession NumberCHEM044664
Identification
Common Namemethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylic acidGenerator
Chemical FormulaC8H8N2O2S
Average Molecular Mass196.220 g/mol
Monoisotopic Mass196.031 g/mol
CAS Registry Number61320-65-8
IUPAC Namemethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
Traditional Namemethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)C1=C(C)C(C#N)=C(N)S1
InChI IdentifierInChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChI KeyPDDIXJQTRLVRCG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub ClassAminothiophenes
Direct Parent3,4,5-trisubstituted-2-aminothiophenes
Alternative Parents
Substituents
  • 3,4,5-trisubstituted-2-aminothiophene
  • Thiophene carboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 Solubility0.31 g/LALOGPS
logP1.47ALOGPS
logP1.6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)17.36ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.11 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.6 m³·mol⁻¹ChemAxon
Polarizability19.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0900000000-2135eb0a42f1e1b1bc92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kv-3900000000-eccf165b661da56fd9e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-7900000000-f758d45bebdd1e659aecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-0900000000-d0a33579a5c6609db038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-32010ba2f145fe7c25f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-7900000000-75091257097f83946665Spectrum
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 ID596903
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available