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

• ChemBase ID: 551563
• Molecular Formular: C10H14N2O5S2
• Molecular Mass: 306.35856
• Monoisotopic Mass: 306.03441356
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C10H14N2O5S2/c13-4-3-12-19(16,17)10-8(9(14)15)6-1-2-11-5-7(6)18-10/h11-13H,1-5H2,(H,14,15)
• InChIKey: SNAJXYUSYCMFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-hydroxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(2-hydroxyethyl)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: 4
• LogD (pH = 5.5): -3.0233936
• LogD (pH = 7.4): -3.124041
• Log P: -3.024095
• Molar Refractivity: 69.2685 cm^3
• Polarizability: 27.424164 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.26
• LOG S: -0.36
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4