4-(4-bromophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 239702
• Molecular Formular: C16H13BrN2OS2
• Molecular Mass: 393.32122
• Monoisotopic Mass: 391.96526705
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Br)S)sc1c2CCCC1
• Canonical SMILES: Brc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C16H13BrN2OS2/c17-9-5-7-10(8-6-9)19-15(20)13-11-3-1-2-4-12(11)22-14(13)18-16(19)21/h5-8H,1-4H2,(H,18,21)
• InChIKey: HGQSRTCHMCGLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(4-bromophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 4-(4-bromophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Database IDs

• MDL Number: MFCD04086755
• PubChem SID: 164295612
• PubChem CID: 1306404

CALCULATED PROPERTIES

• Acid pKa: 5.777966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.774951
• LogD (pH = 7.4): 4.913317
• Log P: 5.9418707
• Molar Refractivity: 96.6413 cm^3
• Polarizability: 35.81068 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.689

Product Information

• Purity: 95%