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

• ChemBase ID: 523417
• Molecular Formular: C22H22ClN3O4S2
• Molecular Mass: 492.01078
• Monoisotopic Mass: 491.07402588
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H22ClN3O4S2/c1-30-21(27)20-18-7-10-26(13-15-5-8-24-9-6-15)14-19(18)31-22(20)32(28,29)25-12-16-3-2-4-17(23)11-16/h2-6,8-9,11,25H,7,10,12-14H2,1H3
• InChIKey: WTYFNBCWCPMQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7010064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.372603
• LogD (pH = 7.4): 3.542634
• Log P: 3.7019107
• Molar Refractivity: 124.9131 cm^3
• Polarizability: 48.863777 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.67
• LOG S: -4.55
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6