2-[(1-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 854311
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: c1(S(=O)(=O)NC(c2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O4S2/c1-10(11-5-3-2-4-6-11)18-24(21,22)16-14(15(19)20)12-7-8-17-9-13(12)23-16/h2-6,10,17-18H,7-9H2,1H3,(H,19,20)
• InChIKey: ZGRBTOAMCXLUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8393893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1922418
• LogD (pH = 7.4): -0.29355082
• Log P: -0.19293632
• Molar Refractivity: 92.0076 cm^3
• Polarizability: 36.21201 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.49
• LOG S: -3.14
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4