2-[(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 81097
• Molecular Formular: C12H7BrN4O4S2
• Molecular Mass: 415.24238
• Monoisotopic Mass: 413.90920872
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])Sc1nc(cc(c1C#N)C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1Sc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br)C
• InChI: InChI=1S/C12H7BrN4O4S2/c1-5-3-6(2)15-11(7(5)4-14)23-12-9(17(20)21)8(16(18)19)10(13)22-12/h3H,1-2H3
• InChIKey: QMFAILHNEADOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(5-bromo-3,4-dinitro-2-thienyl)thio]-4,6-dimethylnicotinonitrile

Database IDs

• MDL Number: MFCD00097862
• PubChem SID: 162068216
• PubChem CID: 2776930

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8008165
• LogD (pH = 7.4): 4.8008227
• Log P: 4.800823
• Molar Refractivity: 89.9508 cm^3
• Polarizability: 33.15503 Å^3
• Polar Surface Area: 128.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true