methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-propanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 346050
• Molecular Formular: C19H21ClN2O5S2
• Molecular Mass: 456.96344
• Monoisotopic Mass: 456.05804146
• SMILES: c1(c(c2c(s1)CN(C(=O)CC)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)CC
• InChI: InChI=1S/C19H21ClN2O5S2/c1-3-16(23)22-8-7-14-15(11-22)28-19(17(14)18(24)27-2)29(25,26)21-10-12-5-4-6-13(20)9-12/h4-6,9,21H,3,7-8,10-11H2,1-2H3
• InChIKey: MMRDUYSDSLQSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-propanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-propanoyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3-chlorobenzyl)amino]sulfonyl}-6-propionyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.652767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.119844
• LogD (pH = 7.4): 2.9565864
• Log P: 3.1225402
• Molar Refractivity: 111.3555 cm^3
• Polarizability: 43.70064 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.71
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4