ethyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 235569
• Molecular Formular: C15H13Cl2NO3S
• Molecular Mass: 358.23962
• Monoisotopic Mass: 356.99931964
• SMILES: c1(c(cc(s1)c1ccc(cc1)Cl)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2NO3S/c1-2-21-15(20)14-11(18-13(19)8-16)7-12(22-14)9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: MRBWTEJDIAVPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)-5-(4-chlorophenyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-[(chloroacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD06342737
• PubChem SID: 164291479
• PubChem CID: 2080937

CALCULATED PROPERTIES

• Acid pKa: 11.314241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9194417
• LogD (pH = 7.4): 4.919392
• Log P: 4.919442
• Molar Refractivity: 89.0631 cm^3
• Polarizability: 34.84449 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.293

Product Information

• Purity: 95%