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

• ChemBase ID: 831971
• Molecular Formular: C15H16N2O4S2
• Molecular Mass: 352.42854
• Monoisotopic Mass: 352.055149
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H16N2O4S2/c18-14(19)13-11-6-7-16-9-12(11)22-15(13)23(20,21)17-8-10-4-2-1-3-5-10/h1-5,16-17H,6-9H2,(H,18,19)
• InChIKey: XMLGHSHRCARDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394413
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6088177
• LogD (pH = 7.4): -0.709753
• Log P: -0.60951614
• Molar Refractivity: 87.5888 cm^3
• Polarizability: 34.383213 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.14
• LOG S: -2.74
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4