methyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26898
• Molecular Formular: C15H14ClNO3S
• Molecular Mass: 323.79456
• Monoisotopic Mass: 323.03829199
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OC)NC(=O)CCl
• Canonical SMILES: COC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)C
• InChI: InChI=1S/C15H14ClNO3S/c1-9-12(10-6-4-3-5-7-10)13(15(19)20-2)14(21-9)17-11(18)8-16/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: FLVFFLMXZVLHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03423379
• PubChem SID: 160990205
• PubChem CID: 1691386

CALCULATED PROPERTIES

• Acid pKa: 10.02443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6412888
• LogD (pH = 7.4): 4.640322
• Log P: 4.641301
• Molar Refractivity: 84.1577 cm^3
• Polarizability: 32.853935 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false