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

• ChemBase ID: 230278
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C19H20N2OS2/c1-11-8-9-14(12(2)10-11)21-18(22)16-13-6-4-3-5-7-15(13)24-17(16)20-19(21)23/h8-10H,3-7H2,1-2H3,(H,20,23)
• InChIKey: HXFPDMDHZQIOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479184
• PubChem SID: 164286188
• PubChem CID: 2645807

CALCULATED PROPERTIES

• Acid pKa: 6.0880585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.553873
• LogD (pH = 7.4): 5.706066
• Log P: 6.6445293
• Molar Refractivity: 103.7019 cm^3
• Polarizability: 38.367657 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.41

Product Information

• Purity: 95%