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

• ChemBase ID: 81591
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: s1c(c(cc1c1ccccc1)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)13-10(16-12(17)8-15)7-11(20-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: OEKQSDGOAWPMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122177
• PubChem SID: 162068710
• PubChem CID: 2777483

CALCULATED PROPERTIES

• Acid pKa: 11.31489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.958589
• LogD (pH = 7.4): 3.9585395
• Log P: 3.9585898
• Molar Refractivity: 79.5097 cm^3
• Polarizability: 31.10031 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true