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

• ChemBase ID: 560985
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O4S2/c1-9-3-6-18(17-9)7-5-16-24(21,22)14-12(13(19)20)10-2-4-15-8-11(10)23-14/h3,6,15-16H,2,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: ACSPGVCAMWTNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5611463
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9733956
• LogD (pH = 7.4): -2.0729263
• Log P: -1.9752674
• Molar Refractivity: 100.5601 cm^3
• Polarizability: 34.88627 Å^3
• Polar Surface Area: 113.32 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: 0.08
• LOG S: -1.97
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5