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

• ChemBase ID: 863725
• Molecular Formular: C14H17N3O5S2
• Molecular Mass: 371.43188
• Monoisotopic Mass: 371.06096266
• SMILES: c1(S(=O)(=O)N(Cc2onc(c2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H17N3O5S2/c1-8-5-9(22-16-8)7-17(2)24(20,21)14-12(13(18)19)10-3-4-15-6-11(10)23-14/h5,15H,3-4,6-7H2,1-2H3,(H,18,19)
• InChIKey: BKIKCRVEUWIWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8409216
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9692091
• LogD (pH = 7.4): -2.057878
• Log P: -1.9700271
• Molar Refractivity: 88.3965 cm^3
• Polarizability: 34.1176 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.06
• LOG S: -1.86
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4