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

• ChemBase ID: 752674
• Molecular Formular: C13H16N4O4S2
• Molecular Mass: 356.42054
• Monoisotopic Mass: 356.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1nc[nH]c1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O4S2/c18-12(19)11-9-2-3-14-6-10(9)22-13(11)23(20,21)17-4-1-8-5-15-7-16-8/h5,7,14,17H,1-4,6H2,(H,15,16)(H,18,19)
• InChIKey: RYHGLNNGSVWBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394222
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.0907922
• LogD (pH = 7.4): -2.3752186
• Log P: -2.3834817
• Molar Refractivity: 84.7208 cm^3
• Polarizability: 33.14536 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.82
• LOG S: -1.1
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5