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

• ChemBase ID: 571515
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H20N2O4S2/c1-11(12-5-3-2-4-6-12)9-19-25(22,23)17-15(16(20)21)13-7-8-18-10-14(13)24-17/h2-6,11,18-19H,7-10H2,1H3,(H,20,21)
• InChIKey: UXAWAAFFHVRALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0448152
• LogD (pH = 7.4): -0.055636484
• Log P: 0.044111755
• Molar Refractivity: 96.8154 cm^3
• Polarizability: 38.04472 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: 1.9
• LOG S: -3.6
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5