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

• ChemBase ID: 381321
• Molecular Formular: C22H27ClN2O5S2
• Molecular Mass: 499.04318
• Monoisotopic Mass: 498.10499165
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)CCc1c(Cl)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCc1ccccc1Cl)CC
• InChI: InChI=1S/C22H27ClN2O5S2/c1-4-25(5-2)32(28,29)22-20(21(27)30-3)16-12-13-24(14-18(16)31-22)19(26)11-10-15-8-6-7-9-17(15)23/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: VECGWDZXKJAOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(2-chlorophenyl)propanoyl]-2-(diethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[3-(2-chlorophenyl)propanoyl]-2-(diethylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[3-(2-chlorophenyl)propanoyl]-2-[(diethylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -3.98
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 125.8328 cm^3
• Polarizability: 49.187035 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9137316
• LogD (pH = 7.4): 3.9137318
• Log P: 3.9137318