2-[(2-phenoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 521750
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCOc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C16H18N2O5S2/c19-15(20)14-12-6-7-17-10-13(12)24-16(14)25(21,22)18-8-9-23-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2,(H,19,20)
• InChIKey: QRMOAJICVSCHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394876
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6892419
• LogD (pH = 7.4): -0.7898927
• Log P: -0.6899433
• Molar Refractivity: 93.5284 cm^3
• Polarizability: 36.93699 Å^3
• Polar Surface Area: 104.73 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: 1.28
• LOG S: -3.08
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6