ethyl 2-cyano-3-[(2-methoxyphenyl)amino]-3-sulfanylprop-2-enoate

• ChemBase ID: 81403
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: N(c1c(cccc1)OC)/C(=C(/C(=O)OCC)\C#N)/S
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1ccccc1OC)\S)/C#N
• InChI: InChI=1S/C13H14N2O3S/c1-3-18-13(16)9(8-14)12(19)15-10-6-4-5-7-11(10)17-2/h4-7,15,19H,3H2,1-2H3
• InChIKey: RECOCHLLJXMGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-[(2-methoxyphenyl)amino]-3-sulfanylprop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-[(2-methoxyphenyl)amino]-3-sulfanylprop-2-enoate
• Synonyms: ethyl 2-cyano-3-mercapto-3-(2-methoxyanilino)acrylate

Database IDs

• MDL Number: MFCD01935204
• PubChem SID: 162068522
• PubChem CID: 2777284

CALCULATED PROPERTIES

• Acid pKa: 6.4042625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5114849
• LogD (pH = 7.4): 1.7547503
• Log P: 2.5586553
• Molar Refractivity: 85.6996 cm^3
• Polarizability: 28.49867 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true