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

• ChemBase ID: 229230
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(c(scc1c1ccc(cc1)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)CCl
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)14-12(11-6-4-10(2)5-7-11)9-22-15(14)18-13(19)8-17/h4-7,9H,3,8H2,1-2H3,(H,18,19)
• InChIKey: UIIBJQATNJJSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 138098-81-4
• MDL Number: MFCD00703887
• PubChem SID: 164285140
• PubChem CID: 722917

CALCULATED PROPERTIES

• Acid pKa: 9.912935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8656535
• LogD (pH = 7.4): 4.864405
• Log P: 4.8656697
• Molar Refractivity: 88.8912 cm^3
• Polarizability: 34.691948 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.862

Product Information

• Purity: 95%