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

• ChemBase ID: 465910
• Molecular Formular: C12H18N2O5S2
• Molecular Mass: 334.41172
• Monoisotopic Mass: 334.06571369
• SMILES: c1(S(=O)(=O)N(CCCO)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C12H18N2O5S2/c1-14(5-2-6-15)21(18,19)12-10(11(16)17)8-3-4-13-7-9(8)20-12/h13,15H,2-7H2,1H3,(H,16,17)
• InChIKey: FMVKVWSKKWOFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390255
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7397394
• LogD (pH = 7.4): -2.828213
• Log P: -2.7405505
• Molar Refractivity: 79.0306 cm^3
• Polarizability: 31.053915 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.52
• LOG S: -1.19
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5