2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 687682
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(S(=O)(=O)N(Cc2cn(nc2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H18N4O4S2/c1-17-7-9(5-16-17)8-18(2)24(21,22)14-12(13(19)20)10-3-4-15-6-11(10)23-14/h5,7,15H,3-4,6,8H2,1-2H3,(H,19,20)
• InChIKey: BVCXJQBUWZUQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{methyl[(1-methylpyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8738325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9573413
• LogD (pH = 7.4): -2.0458806
• Log P: -1.9583218
• Molar Refractivity: 101.3889 cm^3
• Polarizability: 34.88272 Å^3
• Polar Surface Area: 104.53 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: -0.43
• LOG S: -1.53
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4