ethyl 2-(2-chloro-2-phenylacetamido)-5-phenylthiophene-3-carboxylate

• ChemBase ID: 229375
• Molecular Formular: C21H18ClNO3S
• Molecular Mass: 399.89052
• Monoisotopic Mass: 399.06959212
• SMILES: c1(c(cc(s1)c1ccccc1)C(=O)OCC)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)C(c1ccccc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H18ClNO3S/c1-2-26-21(25)16-13-17(14-9-5-3-6-10-14)27-20(16)23-19(24)18(22)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,23,24)
• InChIKey: GOZQEZMKZJTBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-2-phenylacetamido)-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloro-2-phenylacetamido)-5-phenylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-2-phenyl-acetylamino)-5-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965293
• PubChem SID: 164285285
• PubChem CID: 3843798

CALCULATED PROPERTIES

• Acid pKa: 9.832106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2853646
• LogD (pH = 7.4): 6.2838607
• Log P: 6.2853837
• Molar Refractivity: 107.992 cm^3
• Polarizability: 42.509262 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.311

Product Information

• Purity: 95%