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

• ChemBase ID: 597447
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ncccc1C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ncccc1C
• InChI: InChI=1S/C15H17N3O4S2/c1-9-3-2-5-17-11(9)7-18-24(21,22)15-13(14(19)20)10-4-6-16-8-12(10)23-15/h2-3,5,16,18H,4,6-8H2,1H3,(H,19,20)
• InChIKey: AKVNXWBCZCEKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8327603
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2851954
• LogD (pH = 7.4): -1.3322726
• Log P: -1.2511468
• Molar Refractivity: 89.9509 cm^3
• Polarizability: 35.286846 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.11
• LOG S: -0.67
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4