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

• ChemBase ID: 577376
• Molecular Formular: C22H27ClN2O5S2
• Molecular Mass: 499.04318
• Monoisotopic Mass: 498.10499165
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(C(=O)Cc1c(Cl)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C22H27ClN2O5S2/c1-4-5-11-24(2)32(28,29)22-20(21(27)30-3)16-10-12-25(14-18(16)31-22)19(26)13-15-8-6-7-9-17(15)23/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: CVCBQGJXQLLOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0794463
• LogD (pH = 7.4): 4.0794463
• Log P: 4.0794463
• Molar Refractivity: 125.6082 cm^3
• Polarizability: 49.18681 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.61
• LOG S: -4.56
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5