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

• ChemBase ID: 231503
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C17H17NO4S/c1-3-22-17(21)15-13(12-7-5-4-6-8-12)10-23-16(15)18-14(20)9-11(2)19/h4-8,10H,3,9H2,1-2H3,(H,18,20)
• InChIKey: BQCMUTDTRYPLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate
• Synonyms: 2-(3-Oxo-butyrylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03986431
• PubChem SID: 164287413
• PubChem CID: 2490472

CALCULATED PROPERTIES

• Acid pKa: 9.481935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0367136
• LogD (pH = 7.4): 4.033225
• Log P: 4.0367584
• Molar Refractivity: 88.992 cm^3
• Polarizability: 34.85624 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.391

Product Information

• Purity: 95%