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

• ChemBase ID: 771454
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCn1cncc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCCn1cncc1
• InChI: InChI=1S/C14H18N4O4S2/c19-13(20)12-10-2-4-15-8-11(10)23-14(12)24(21,22)17-3-1-6-18-7-5-16-9-18/h5,7,9,15,17H,1-4,6,8H2,(H,19,20)
• InChIKey: OYKACQLHXVSOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839459
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7324104
• LogD (pH = 7.4): -1.9810022
• Log P: -2.020334
• Molar Refractivity: 89.7821 cm^3
• Polarizability: 34.966843 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -1.44
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6