2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 585922
• Molecular Formular: C17H21N3O4S2
• Molecular Mass: 395.49634
• Monoisotopic Mass: 395.09734817
• SMILES: c1(S(=O)(=O)N(Cc2nc(cc(c2)C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cc1cc(nc(c1)C)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C17H21N3O4S2/c1-10-6-11(2)19-12(7-10)9-20(3)26(23,24)17-15(16(21)22)13-4-5-18-8-14(13)25-17/h6-7,18H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: VIKZSHDFMMODGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8382316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2158684
• LogD (pH = 7.4): -0.9682133
• Log P: -0.92618567
• Molar Refractivity: 99.4391 cm^3
• Polarizability: 38.866722 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.05
• LOG S: -1.68
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4