methyl 2-{[4-(4-chlorophenyl)-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: 239880
• Molecular Formular: C19H17ClN2O3S2
• Molecular Mass: 420.93288
• Monoisotopic Mass: 420.03691209
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)OC)sc1c2CCCC1
• Canonical SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3
• InChI: InChI=1S/C19H17ClN2O3S2/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: JTMRNABFKGAYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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: MFCD03416970
• PubChem SID: 164295790
• PubChem CID: 986113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.47665
• LogD (pH = 7.4): 5.4767146
• Log P: 5.4767156
• Molar Refractivity: 109.4756 cm^3
• Polarizability: 41.237064 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.416

Product Information

• Purity: 95%