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

• ChemBase ID: 394485
• Molecular Formular: C13H15N3O5S2
• Molecular Mass: 357.4053
• Monoisotopic Mass: 357.0453126
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H15N3O5S2/c1-7-4-8(21-16-7)5-15-23(19,20)13-11(12(17)18)9-2-3-14-6-10(9)22-13/h4,14-15H,2-3,5-6H2,1H3,(H,17,18)
• InChIKey: FNNASNWVHWZVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8414075
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1929047
• LogD (pH = 7.4): -2.2940903
• Log P: -2.1936102
• Molar Refractivity: 83.4998 cm^3
• Polarizability: 32.301792 Å^3
• Polar Surface Area: 121.53 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: -0.54
• LOG S: -1.34
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4