methyl 2-{[4-(4-bromophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetate

• ChemBase ID: 239878
• Molecular Formular: C19H17BrN2O3S2
• Molecular Mass: 465.38388
• Monoisotopic Mass: 463.98639641
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Br)SCC(=O)OC)sc1c2CCCC1
• Canonical SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Br)CCCC3
• InChI: InChI=1S/C19H17BrN2O3S2/c1-25-15(23)10-26-19-21-17-16(13-4-2-3-5-14(13)27-17)18(24)22(19)12-8-6-11(20)7-9-12/h6-9H,2-5,10H2,1H3
• InChIKey: GQPLDBPXJFSRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03417412
• PubChem SID: 164295788
• PubChem CID: 986929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.641353
• LogD (pH = 7.4): 5.6414223
• Log P: 5.641423
• Molar Refractivity: 112.2936 cm^3
• Polarizability: 42.17631 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.566

Product Information

• Purity: 95%