2-[(1-carboxy-3-methylbutan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 687191
• Molecular Formular: C14H20N2O6S2
• Molecular Mass: 376.4484
• Monoisotopic Mass: 376.07627837
• SMILES: c1(S(=O)(=O)NC(CC(=O)O)C(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)CC(C(C)C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O6S2/c1-7(2)9(5-11(17)18)16-24(21,22)14-12(13(19)20)8-3-4-15-6-10(8)23-14/h7,9,15-16H,3-6H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: ZOZAVUKNDMLXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7286458
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.0028918
• LogD (pH = 7.4): -4.668106
• Log P: -1.5026414
• Molar Refractivity: 87.1746 cm^3
• Polarizability: 34.676464 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 0.4
• LOG S: -4.36
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6