methyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate

• ChemBase ID: 36852
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(c(NC(=O)CC#N)scc1c1ccc(C)cc1)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)C
• InChI: InChI=1S/C16H14N2O3S/c1-10-3-5-11(6-4-10)12-9-22-15(14(12)16(20)21-2)18-13(19)7-8-17/h3-6,9H,7H2,1-2H3,(H,18,19)
• InChIKey: ZEJNUFNLUMEPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-4-(4-methylphenyl)-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03391426
• PubChem SID: 161000159
• PubChem CID: 4098550

CALCULATED PROPERTIES

• Acid pKa: 9.927447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9216797
• LogD (pH = 7.4): 3.920472
• Log P: 3.9216952
• Molar Refractivity: 84.7128 cm^3
• Polarizability: 32.70721 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false