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

• ChemBase ID: 523913
• Molecular Formular: C11H14N2O4S2
• Molecular Mass: 302.36986
• Monoisotopic Mass: 302.03949894
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C11H14N2O4S2/c14-10(15)9-7-3-4-12-5-8(7)18-11(9)19(16,17)13-6-1-2-6/h6,12-13H,1-5H2,(H,14,15)
• InChIKey: BKWZBEFNXIPJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(cyclopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394542
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8677266
• LogD (pH = 7.4): -1.9685043
• Log P: -1.8684267
• Molar Refractivity: 70.1874 cm^3
• Polarizability: 27.84514 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.27
• LOG S: -1.18
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3