ethyl 2-(2-chloroacetamido)-4-(4-methoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 229353
• Molecular Formular: C16H16ClNO4S
• Molecular Mass: 353.82054
• Monoisotopic Mass: 353.04885668
• SMILES: c1(c(scc1c1ccc(cc1)OC)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)OC)NC(=O)CCl
• InChI: InChI=1S/C16H16ClNO4S/c1-3-22-16(20)14-12(9-23-15(14)18-13(19)8-17)10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)
• InChIKey: DQCCEHYOCXXDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 356568-71-3
• MDL Number: MFCD01917488
• PubChem SID: 164285263
• PubChem CID: 1536910

CALCULATED PROPERTIES

• Acid pKa: 9.913001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.194561
• LogD (pH = 7.4): 4.1933126
• Log P: 4.1945767
• Molar Refractivity: 90.3132 cm^3
• Polarizability: 35.46883 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.298

Product Information

• Purity: 95%