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

• ChemBase ID: 383549
• Molecular Formular: C14H16N4O4S2
• Molecular Mass: 368.43124
• Monoisotopic Mass: 368.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H16N4O4S2/c1-8-4-17-9(5-16-8)6-18-24(21,22)14-12(13(19)20)10-2-3-15-7-11(10)23-14/h4-5,15,18H,2-3,6-7H2,1H3,(H,19,20)
• InChIKey: VNEYGCLYZVCIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.846431
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8313346
• LogD (pH = 7.4): -2.9324486
• Log P: -2.8320632
• Molar Refractivity: 87.3443 cm^3
• Polarizability: 34.448864 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.9
• LOG S: -1.12
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 4