ethyl 2-(2-chloroacetamido)-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

• ChemBase ID: 229445
• Molecular Formular: C17H18ClNO3S
• Molecular Mass: 351.84772
• Monoisotopic Mass: 351.06959212
• SMILES: c1(c(c(c(s1)C)c1ccc(cc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-14(12-7-5-10(2)6-8-12)11(3)23-16(15)19-13(20)9-18/h5-8H,4,9H2,1-3H3,(H,19,20)
• InChIKey: YFLCFHFGCPFWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5-methyl-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03656351
• PubChem SID: 164285355
• PubChem CID: 2387147

CALCULATED PROPERTIES

• Acid pKa: 10.023854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.511518
• LogD (pH = 7.4): 5.5105505
• Log P: 5.5115304
• Molar Refractivity: 93.9475 cm^3
• Polarizability: 36.449333 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.061

Product Information

• Purity: 95%