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

• ChemBase ID: 332796
• Molecular Formular: C13H20N2O4S2
• Molecular Mass: 332.4389
• Monoisotopic Mass: 332.08644913
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C)C
• InChI: InChI=1S/C13H20N2O4S2/c1-8(2)7-15(3)21(18,19)13-11(12(16)17)9-4-5-14-6-10(9)20-13/h8,14H,4-7H2,1-3H3,(H,16,17)
• InChIKey: AIBBCGIFAQJKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8652938
• LogD (pH = 7.4): -0.9537723
• Log P: -0.8661049
• Molar Refractivity: 81.6171 cm^3
• Polarizability: 32.193275 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.61
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4