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

• ChemBase ID: 359435
• Molecular Formular: C16H16N2O6S2
• Molecular Mass: 396.43804
• Monoisotopic Mass: 396.04497824
• SMILES: c1(S(=O)(=O)Nc2cc3c(OCCO3)cc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H16N2O6S2/c19-15(20)14-10-3-4-17-8-13(10)25-16(14)26(21,22)18-9-1-2-11-12(7-9)24-6-5-23-11/h1-2,7,17-18H,3-6,8H2,(H,19,20)
• InChIKey: QZKKVWPKAXVYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8376715
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.230724
• LogD (pH = 7.4): -2.02021
• Log P: -1.1646435
• Molar Refractivity: 93.7112 cm^3
• Polarizability: 36.952126 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.35
• LOG S: -3.24
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 3