methyl 2-[(butan-2-yl)sulfamoyl]-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 451980
• Molecular Formular: C23H28N4O4S2
• Molecular Mass: 488.62282
• Monoisotopic Mass: 488.1551974
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(Cc1cn(nc1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O4S2/c1-4-16(2)25-33(29,30)23-21(22(28)31-3)19-10-11-26(15-20(19)32-23)13-17-12-24-27(14-17)18-8-6-5-7-9-18/h5-9,12,14,16,25H,4,10-11,13,15H2,1-3H3
• InChIKey: USMXJDUXCFOIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(butan-2-yl)sulfamoyl]-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(1-phenylpyrazol-4-yl)methyl]-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(sec-butylamino)sulfonyl]-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7052584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.69819
• LogD (pH = 7.4): 3.8162692
• Log P: 3.9727893
• Molar Refractivity: 129.7057 cm^3
• Polarizability: 50.86 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.1
• LOG S: -4.5
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6