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

• ChemBase ID: 859752
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C18H22N2O4S2/c1-11-3-4-12(2)13(9-11)5-8-20-26(23,24)18-16(17(21)22)14-6-7-19-10-15(14)25-18/h3-4,9,19-20H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: SJLDRBKMKVWYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395054
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.70668507
• LogD (pH = 7.4): 0.6062643
• Log P: 0.7059813
• Molar Refractivity: 102.4262 cm^3
• Polarizability: 39.727882 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.48
• LOG S: -4.19
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5