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

• ChemBase ID: 830710
• Molecular Formular: C14H19N5O4S2
• Molecular Mass: 385.46176
• Monoisotopic Mass: 385.08784611
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N5O4S2/c1-8-17-9(2)19(18-8)6-5-16-25(22,23)14-12(13(20)21)10-3-4-15-7-11(10)24-14/h15-16H,3-7H2,1-2H3,(H,20,21)
• InChIKey: PCZYGIHIKGGTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.138545
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5245028
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): -2.6214592
• Log P: -2.5264087
• Molar Refractivity: 104.2078 cm^3
• Polarizability: 35.813404 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.9
• LOG S: -1.24
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 5