2-methoxyethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 232073
• Molecular Formular: C12H15ClN2O5S
• Molecular Mass: 334.7759
• Monoisotopic Mass: 334.03902027
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OCCOC)NC(=O)CCl
• Canonical SMILES: COCCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N
• InChI: InChI=1S/C12H15ClN2O5S/c1-6-8(12(18)20-4-3-19-2)11(15-7(16)5-13)21-9(6)10(14)17/h3-5H2,1-2H3,(H2,14,17)(H,15,16)
• InChIKey: YZWPVMPFVKZUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621483
• PubChem SID: 164287983
• PubChem CID: 2393517

CALCULATED PROPERTIES

• Acid pKa: 9.769485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7977183
• LogD (pH = 7.4): 1.7959832
• Log P: 1.7977405
• Molar Refractivity: 78.9124 cm^3
• Polarizability: 29.429811 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%