3-(3,4-dichlorophenyl)-1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-en-1-one

• ChemBase ID: 82285
• Molecular Formular: C20H12Cl2N2O3S
• Molecular Mass: 431.29188
• Monoisotopic Mass: 429.99456861
• SMILES: [N+](=O)(c1cc(ccc1Sc1ncccc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Sc1ccccn1)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H12Cl2N2O3S/c21-15-7-4-13(11-16(15)22)5-8-18(25)14-6-9-19(17(12-14)24(26)27)28-20-3-1-2-10-23-20/h1-12H
• InChIKey: KSBYPNSCAAKEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122618
• PubChem SID: 162069404
• PubChem CID: 5708938

CALCULATED PROPERTIES

• Acid pKa: 16.337477
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6033792
• LogD (pH = 7.4): 6.6039267
• Log P: 6.6039333
• Molar Refractivity: 114.652 cm^3
• Polarizability: 42.73436 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false