ethyl 3-(2-chloroacetamido)-5-(2,4-dichlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 232538
• Molecular Formular: C15H12Cl3NO3S
• Molecular Mass: 392.68468
• Monoisotopic Mass: 390.96034729
• SMILES: c1(sc(cc1NC(=O)CCl)c1c(cc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl3NO3S/c1-2-22-15(21)14-11(19-13(20)7-16)6-12(23-14)9-4-3-8(17)5-10(9)18/h3-6H,2,7H2,1H3,(H,19,20)
• InChIKey: GWJHLCSQTMNEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626528
• PubChem SID: 164288448
• PubChem CID: 3862104

CALCULATED PROPERTIES

• Acid pKa: 11.3097725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5234866
• LogD (pH = 7.4): 5.523436
• Log P: 5.523487
• Molar Refractivity: 93.8679 cm^3
• Polarizability: 36.78916 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.758

Product Information

• Purity: 95%