ethyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase ID: 231741
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)C
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)14-13(11-7-5-4-6-8-11)10(2)22-15(14)18-12(19)9-17/h4-8H,3,9H2,1-2H3,(H,18,19)
• InChIKey: ALHWXAWJGCTFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03423381
• PubChem SID: 164287651
• PubChem CID: 1639270

CALCULATED PROPERTIES

• Acid pKa: 10.023777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9980965
• LogD (pH = 7.4): 4.997129
• Log P: 4.998109
• Molar Refractivity: 88.9063 cm^3
• Polarizability: 34.6898 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.562

Product Information

• Purity: 95%