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

• ChemBase ID: 438508
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O4S2/c1-2-18-6-5-16-11(18)8-17-24(21,22)14-12(13(19)20)9-3-4-15-7-10(9)23-14/h5-6,15,17H,2-4,7-8H2,1H3,(H,19,20)
• InChIKey: ITGFLRSLFAVXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8391812
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5493681
• LogD (pH = 7.4): -2.1294475
• Log P: -2.0926564
• Molar Refractivity: 89.5159 cm^3
• Polarizability: 34.889683 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: -0.31
• LOG S: -1.64
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5