methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate

• ChemBase ID: 81735
• Molecular Formular: C20H15Cl2NO4S
• Molecular Mass: 436.3084
• Monoisotopic Mass: 435.00988433
• SMILES: N(c1c(ccc(c1)Cl)Oc1c(C(=O)OC)scc1)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1cc(Cl)ccc1Oc1ccsc1C(=O)OC
• InChI: InChI=1S/C20H15Cl2NO4S/c1-26-20(25)18-17(7-8-28-18)27-16-6-5-14(22)10-15(16)23-19(24)13-4-2-3-12(9-13)11-21/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: VETPEOWHBJNQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate
• Synonyms: methyl 3-(4-chloro-2-{[3-(chloromethyl)benzoyl]amino}phenoxy)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01570168
• PubChem SID: 162068854
• PubChem CID: 2777693

CALCULATED PROPERTIES

• Acid pKa: 9.689537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.673036
• LogD (pH = 7.4): 5.67095
• Log P: 5.673063
• Molar Refractivity: 111.4192 cm^3
• Polarizability: 41.970764 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false