methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate

• ChemBase ID: 239879
• Molecular Formular: C18H15ClN2O3S2
• Molecular Mass: 406.9063
• Monoisotopic Mass: 406.02126203
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)OC)sc1c2CCC1
• Canonical SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCC3
• InChI: InChI=1S/C18H15ClN2O3S2/c1-24-14(22)9-25-18-20-16-15(12-3-2-4-13(12)26-16)17(23)21(18)11-7-5-10(19)6-8-11/h5-8H,2-4,9H2,1H3
• InChIKey: BFLVPUCJFHPUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate
• Synonyms: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD05721130
• PubChem SID: 164295789
• PubChem CID: 1051749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0320835
• LogD (pH = 7.4): 5.032146
• Log P: 5.0321465
• Molar Refractivity: 104.8746 cm^3
• Polarizability: 39.407276 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.857

Product Information

• Purity: 95%