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

• ChemBase ID: 346704
• Molecular Formular: C13H20N2O6S2
• Molecular Mass: 364.4377
• Monoisotopic Mass: 364.07627837
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)O
• InChI: InChI=1S/C13H20N2O6S2/c1-2-21-7-8(16)5-15-23(19,20)13-11(12(17)18)9-3-4-14-6-10(9)22-13/h8,14-16H,2-7H2,1H3,(H,17,18)
• InChIKey: WGLIMYOFMAHBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394847
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.653794
• LogD (pH = 7.4): -2.7544856
• Log P: -2.654495
• Molar Refractivity: 84.7308 cm^3
• Polarizability: 33.628124 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.46
• LOG S: -1.46
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 7