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

• ChemBase ID: 847254
• Molecular Formular: C13H15N3O5S2
• Molecular Mass: 357.4053
• Monoisotopic Mass: 357.0453126
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H15N3O5S2/c1-7-4-8(16-21-7)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: HOVUIBVHNKBRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839998
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9632399
• LogD (pH = 7.4): -2.0643709
• Log P: -1.9639391
• Molar Refractivity: 83.6583 cm^3
• Polarizability: 32.303947 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