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

• ChemBase ID: 231845
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: c1(c(c(c(s1)C(=O)NC)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)NC
• InChI: InChI=1S/C12H15ClN2O4S/c1-4-19-12(18)8-6(2)9(10(17)14-3)20-11(8)15-7(16)5-13/h4-5H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: VUWQJUYSHKIPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610466
• PubChem SID: 164287755
• PubChem CID: 2453608

CALCULATED PROPERTIES

• Acid pKa: 9.76747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4251778
• LogD (pH = 7.4): 2.4234333
• Log P: 2.4252
• Molar Refractivity: 77.5142 cm^3
• Polarizability: 28.663795 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%