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

• ChemBase ID: 730491
• Molecular Formular: C11H16N2O5S2
• Molecular Mass: 320.38514
• Monoisotopic Mass: 320.05006362
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C11H16N2O5S2/c1-18-5-4-13-20(16,17)11-9(10(14)15)7-2-3-12-6-8(7)19-11/h12-13H,2-6H2,1H3,(H,14,15)
• InChIKey: ZBWKGJKMPALBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394878
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3802671
• LogD (pH = 7.4): -2.4809155
• Log P: -2.3809686
• Molar Refractivity: 74.0197 cm^3
• Polarizability: 29.304304 Å^3
• Polar Surface Area: 104.73 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: -0.63
• LOG S: -1.0
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5