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

• ChemBase ID: 232076
• Molecular Formular: C15H14ClNO3S
• Molecular Mass: 323.79456
• Monoisotopic Mass: 323.03829199
• SMILES: c1(c(cc(s1)c1ccccc1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C15H14ClNO3S/c1-2-20-15(19)14-11(17-13(18)9-16)8-12(21-14)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18)
• InChIKey: DNNFQRZAVJIYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621694
• PubChem SID: 164287986
• PubChem CID: 2394023

CALCULATED PROPERTIES

• Acid pKa: 11.314237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3153973
• LogD (pH = 7.4): 4.3153477
• Log P: 4.3153977
• Molar Refractivity: 84.2583 cm^3
• Polarizability: 32.9354 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.573

Product Information

• Purity: 95%