methyl 2-{[4-(4-methylphenyl)-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: 240000
• Molecular Formular: C20H20N2O3S2
• Molecular Mass: 400.5144
• Monoisotopic Mass: 400.09153451
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)C)SCC(=O)OC)sc1c2CCCC1
• Canonical SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)C)CCCC3
• InChI: InChI=1S/C20H20N2O3S2/c1-12-7-9-13(10-8-12)22-19(24)17-14-5-3-4-6-15(14)27-18(17)21-20(22)26-11-16(23)25-2/h7-10H,3-6,11H2,1-2H3
• InChIKey: VWIPGSBRLLDKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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: MFCD01907317
• PubChem SID: 164295910
• PubChem CID: 986891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3859196
• LogD (pH = 7.4): 5.38609
• Log P: 5.386092
• Molar Refractivity: 109.712 cm^3
• Polarizability: 41.087376 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.196

Product Information

• Purity: 95%