4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230277
• Molecular Formular: C18H18N2O2S2
• Molecular Mass: 358.47772
• Monoisotopic Mass: 358.08096983
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C18H18N2O2S2/c1-22-12-7-5-6-11(10-12)20-17(21)15-13-8-3-2-4-9-14(13)24-16(15)19-18(20)23/h5-7,10H,2-4,8-9H2,1H3,(H,19,23)
• InChIKey: GCZVLVHDVSXHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-(3-methoxy-phenyl)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03479183
• PubChem SID: 164286187
• PubChem CID: 2645805

CALCULATED PROPERTIES

• Acid pKa: 5.960969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3422375
• LogD (pH = 7.4): 4.479476
• Log P: 5.4600153
• Molar Refractivity: 100.0827 cm^3
• Polarizability: 37.36899 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.783

Product Information

• Purity: 95%