methyl 2-(2-cyanoacetamido)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 36829
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1(c(csc1NC(=O)CC#N)c1ccccc1)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccccc1
• InChI: InChI=1S/C15H12N2O3S/c1-20-15(19)13-11(10-5-3-2-4-6-10)9-21-14(13)17-12(18)7-8-16/h2-6,9H,7H2,1H3,(H,17,18)
• InChIKey: ZFHPMGZUQRNJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03395573
• PubChem SID: 161000136
• PubChem CID: 4151239

CALCULATED PROPERTIES

• Acid pKa: 9.927344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4082584
• LogD (pH = 7.4): 3.4070501
• Log P: 3.4082737
• Molar Refractivity: 79.6716 cm^3
• Polarizability: 30.94711 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