methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate

• ChemBase ID: 81710
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: N(c1c(C(=O)OC)scc1)C(=O)c1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)12-11(5-6-20-12)16-13(17)10-4-2-3-9(7-10)8-15/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: PTDJCZIESZVKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate
• Synonyms: methyl 3-{[3-(chloromethyl)benzoyl]amino}thiophene-2-carboxylate

Database IDs

• CAS Number: 306935-11-5
• MDL Number: MFCD00099284
• PubChem SID: 162068829
• PubChem CID: 2777654

CALCULATED PROPERTIES

• Acid pKa: 8.573174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2183824
• LogD (pH = 7.4): 4.1919694
• Log P: 4.218731
• Molar Refractivity: 80.3736 cm^3
• Polarizability: 29.76642 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true