methyl 2-cyano-3-(methylsulfanyl)-3-(phenylformamido)prop-2-enoate

• ChemBase ID: 79267
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: N(/C(=C(/C(=O)OC)\C#N)/SC)C(=O)c1ccccc1
• Canonical SMILES: CS/C(=C(\C(=O)OC)/C#N)/NC(=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c1-18-13(17)10(8-14)12(19-2)15-11(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
• InChIKey: JNZIAXMTPLKMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3-(methylsulfanyl)-3-(phenylformamido)prop-2-enoate
• IUPAC Traditional name: methyl 2-cyano-3-(methylsulfanyl)-3-(phenylformamido)prop-2-enoate
• Synonyms: methyl 3-(benzoylamino)-2-cyano-3-(methylthio)acrylate

Database IDs

• CAS Number: 87693-81-0
• MDL Number: MFCD00085112
• PubChem SID: 162044030
• PubChem CID: 5880695

CALCULATED PROPERTIES

• Acid pKa: 12.997854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.348066
• LogD (pH = 7.4): 2.3480651
• Log P: 2.348066
• Molar Refractivity: 82.9201 cm^3
• Polarizability: 27.692005 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true