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

• ChemBase ID: 81718
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: N(c1c(C(=O)OC)ccs1)C(=O)c1cccc(c1)CCl
• Canonical SMILES: COC(=O)c1ccsc1NC(=O)c1cccc(c1)CCl
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)11-5-6-20-13(11)16-12(17)10-4-2-3-9(7-10)8-15/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: YOVSCTKBQMYDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728793
• PubChem SID: 162068837
• PubChem CID: 2777671

CALCULATED PROPERTIES

• Acid pKa: 8.805095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2520833
• LogD (pH = 7.4): 4.2363777
• Log P: 4.2522874
• Molar Refractivity: 79.7494 cm^3
• Polarizability: 29.77074 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive