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

• ChemBase ID: 323788
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H18N2O4S2/c19-15(20)14-12-7-8-17-10-13(12)23-16(14)24(21,22)18-9-6-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2,(H,19,20)
• InChIKey: WYVOAJWFZOJORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(2-phenylethyl)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): -0.3201577
• LogD (pH = 7.4): -0.42057848
• Log P: -0.32086146
• Molar Refractivity: 92.3438 cm^3
• Polarizability: 36.214493 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: 1.56
• LOG S: -3.2
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5