3-(2H-1,3-benzodioxol-5-yl)-1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-en-1-one

• ChemBase ID: 82287
• Molecular Formular: C21H14N2O5S
• Molecular Mass: 406.41126
• Monoisotopic Mass: 406.06234256
• SMILES: [N+](=O)(c1cc(ccc1Sc1ncccc1)C(=O)/C=C/c1cc2c(cc1)OCO2)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Sc1ccccn1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14N2O5S/c24-17(7-4-14-5-8-18-19(11-14)28-13-27-18)15-6-9-20(16(12-15)23(25)26)29-21-3-1-2-10-22-21/h1-12H,13H2
• InChIKey: PFMBCYDUCYEWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-[3-nitro-4-(2-pyridylthio)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00122620
• PubChem SID: 162069406
• PubChem CID: 5708939

CALCULATED PROPERTIES

• Acid pKa: 16.493208
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.018523
• LogD (pH = 7.4): 5.0190706
• Log P: 5.0190773
• Molar Refractivity: 110.8093 cm^3
• Polarizability: 41.421345 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false