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

• ChemBase ID: 373831
• Molecular Formular: C12H16N2O5S2
• Molecular Mass: 332.39584
• Monoisotopic Mass: 332.05006362
• SMILES: c1(S(=O)(=O)NC2CCOC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C12H16N2O5S2/c15-11(16)10-8-1-3-13-5-9(8)20-12(10)21(17,18)14-7-2-4-19-6-7/h7,13-14H,1-6H2,(H,15,16)
• InChIKey: GKTQNQPQZAWZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(oxolan-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(tetrahydrofuran-3-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394332
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4320643
• LogD (pH = 7.4): -2.5331235
• Log P: -2.4327614
• Molar Refractivity: 76.5863 cm^3
• Polarizability: 30.419506 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.86
• LOG S: -0.89
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3