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

• ChemBase ID: 27073
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: c1(c(cc(s1)c1ccccc1)C(=O)OC)NC(=O)CCl
• Canonical SMILES: COC(=O)c1cc(sc1NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)10-7-11(9-5-3-2-4-6-9)20-13(10)16-12(17)8-15/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: AFBVMBQTWCUUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02330143
• PubChem SID: 160990380
• PubChem CID: 1536641

CALCULATED PROPERTIES

• Acid pKa: 9.954338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.992132
• LogD (pH = 7.4): 3.9909966
• Log P: 3.9921463
• Molar Refractivity: 78.8855 cm^3
• Polarizability: 31.102938 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