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

• ChemBase ID: 229355
• Molecular Formular: C15H13Cl2NO3S
• Molecular Mass: 358.23962
• Monoisotopic Mass: 356.99931964
• SMILES: c1(c(scc1c1c(Cl)cccc1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1Cl)NC(=O)CCl
• InChI: InChI=1S/C15H13Cl2NO3S/c1-2-21-15(20)13-10(9-5-3-4-6-11(9)17)8-22-14(13)18-12(19)7-16/h3-6,8H,2,7H2,1H3,(H,18,19)
• InChIKey: USUXGYMILPVEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02854004
• PubChem SID: 164285265
• PubChem CID: 2386039

CALCULATED PROPERTIES

• Acid pKa: 9.910569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.956277
• LogD (pH = 7.4): 4.9550214
• Log P: 4.956293
• Molar Refractivity: 88.6548 cm^3
• Polarizability: 34.853745 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 4.833

Product Information

• Purity: 95%