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

• ChemBase ID: 695087
• Molecular Formular: C15H18N2O6S2
• Molecular Mass: 386.44322
• Monoisotopic Mass: 386.06062831
• SMILES: c1(S(=O)(=O)N(Cc2occc2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1ccco1
• InChI: InChI=1S/C15H18N2O6S2/c18-6-5-17(9-10-2-1-7-23-10)25(21,22)15-13(14(19)20)11-3-4-16-8-12(11)24-15/h1-2,7,16,18H,3-6,8-9H2,(H,19,20)
• InChIKey: GJTMQNBAEXYTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388667
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0149748
• LogD (pH = 7.4): -2.103816
• Log P: -2.0157812
• Molar Refractivity: 91.1687 cm^3
• Polarizability: 35.694977 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.53
• LOG S: -2.47
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6