1-{5-[(2,3-dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one

• ChemBase ID: 312992
• Molecular Formular: C12H7Cl2NO3S2
• Molecular Mass: 348.22488
• Monoisotopic Mass: 346.92444045
• SMILES: c1c(sc(c1[N+](=O)[O-])Sc1cccc(c1Cl)Cl)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Sc1cccc(c1Cl)Cl)C(=O)C
• InChI: InChI=1S/C12H7Cl2NO3S2/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14/h2-5H,1H3
• InChIKey: LKZLGMAAKNEGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2,3-dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(2,3-dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethanone
• Synonyms: P5091 (P005091)

Database IDs

• CAS Number: 882257-11-6

CALCULATED PROPERTIES

• Acid pKa: 14.483534
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9465938
• LogD (pH = 7.4): 4.9465938
• Log P: 4.9465938
• Molar Refractivity: 81.1248 cm^3
• Polarizability: 31.233671 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