ethyl 5-acetyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 231500
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: c1(c(c(c(s1)C(=O)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)C
• InChI: InChI=1S/C12H14ClNO4S/c1-4-18-12(17)9-6(2)10(7(3)15)19-11(9)14-8(16)5-13/h4-5H2,1-3H3,(H,14,16)
• InChIKey: KVHGTCWOLDALEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• Synonyms: 5-Acetyl-2-(2-chloro-acetylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00717209
• PubChem SID: 164287410
• PubChem CID: 677151

CALCULATED PROPERTIES

• Acid pKa: 9.792909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9085102
• LogD (pH = 7.4): 2.906865
• Log P: 2.9085312
• Molar Refractivity: 73.9419 cm^3
• Polarizability: 27.677036 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%