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

• ChemBase ID: 36849
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(c(csc1NC(=O)CC#N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CC#N
• InChI: InChI=1S/C16H14N2O3S/c1-2-21-16(20)14-12(11-6-4-3-5-7-11)10-22-15(14)18-13(19)8-9-17/h3-7,10H,2,8H2,1H3,(H,18,19)
• InChIKey: XYWJGZHMMUCEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-4-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-4-phenylthiophene-3-carboxylate; 2-(2-Cyano-acetylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03394771
• PubChem SID: 161000156
• PubChem CID: 5017096

CALCULATED PROPERTIES

• Acid pKa: 8.479119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7646275
• LogD (pH = 7.4): 3.7303772
• Log P: 3.7650816
• Molar Refractivity: 84.4202 cm^3
• Polarizability: 32.78479 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%