2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 433044
• Molecular Formular: C14H19N5O4S2
• Molecular Mass: 385.46176
• Monoisotopic Mass: 385.08784611
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N5O4S2/c1-2-19-8-16-18-11(19)4-6-17-25(22,23)14-12(13(20)21)9-3-5-15-7-10(9)24-14/h8,15,17H,2-7H2,1H3,(H,20,21)
• InChIKey: YOPNCZMRZMZUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9081738
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7972345
• LogD (pH = 7.4): -2.8975077
• Log P: -2.7982876
• Molar Refractivity: 94.4315 cm^3
• Polarizability: 35.893642 Å^3
• Polar Surface Area: 126.21 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: -0.62
• LOG S: -1.48
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 6