1-{5-[(2,4-difluorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one

• ChemBase ID: 312993
• Molecular Formular: C12H7F2NO3S2
• Molecular Mass: 315.3156864
• Monoisotopic Mass: 314.98354153
• SMILES: c1c(sc(c1[N+](=O)[O-])Sc1ccc(cc1F)F)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)F)Sc1sc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
• InChIKey: RMAMGGNACJHXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2,4-difluorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(2,4-difluorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethanone
• Synonyms: P22077

Database IDs

• CAS Number: 1247819-59-5

CALCULATED PROPERTIES

• Acid pKa: 14.478316
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.023908
• LogD (pH = 7.4): 4.023908
• Log P: 4.023908
• Molar Refractivity: 71.948 cm^3
• Polarizability: 26.886261 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DUB

Product Information

• Salt Data: Free Base