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

• ChemBase ID: 231054
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(c(scc1c1ccc(cc1)C)NC(=O)CC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)CC#N
• InChI: InChI=1S/C17H16N2O3S/c1-3-22-17(21)15-13(12-6-4-11(2)5-7-12)10-23-16(15)19-14(20)8-9-18/h4-7,10H,3,8H2,1-2H3,(H,19,20)
• InChIKey: LHVCETKOSXOXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Cyano-acetylamino)-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03393074
• PubChem SID: 164286964
• PubChem CID: 2384234

CALCULATED PROPERTIES

• Acid pKa: 8.479123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.278049
• LogD (pH = 7.4): 4.2437987
• Log P: 4.278503
• Molar Refractivity: 89.4614 cm^3
• Polarizability: 34.54549 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.521

Product Information

• Purity: 95%