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

• ChemBase ID: 671128
• Molecular Formular: C16H18N2O6S2
• Molecular Mass: 398.45392
• Monoisotopic Mass: 398.06062831
• SMILES: c1(S(=O)(=O)Nc2c(cc(cc2)OC)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O6S2/c1-23-9-3-4-11(12(7-9)24-2)18-26(21,22)16-14(15(19)20)10-5-6-17-8-13(10)25-16/h3-4,7,17-18H,5-6,8H2,1-2H3,(H,19,20)
• InChIKey: WDGULWVMTCISAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8369603
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1417516
• LogD (pH = 7.4): -1.9193051
• Log P: -0.98251987
• Molar Refractivity: 95.6802 cm^3
• Polarizability: 37.658363 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.81
• LOG S: -2.8
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 5