4-benzyl-11-ethyl-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230413
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc1c2CCN(C1)CC
• Canonical SMILES: CCN1CCc2c(C1)sc1c2c(=O)n(c(n1)S)Cc1ccccc1
• InChI: InChI=1S/C18H19N3OS2/c1-2-20-9-8-13-14(11-20)24-16-15(13)17(22)21(18(23)19-16)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,23)
• InChIKey: HADZTIFXXHNKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-11-ethyl-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-benzyl-11-ethyl-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Benzyl-7-ethyl-2-mercapto-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one

Database IDs

• MDL Number: MFCD01557195
• PubChem SID: 164286323
• PubChem CID: 1963495

CALCULATED PROPERTIES

• Acid pKa: 6.3664703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8312593
• LogD (pH = 7.4): 3.5221689
• Log P: 3.5794291
• Molar Refractivity: 102.8182 cm^3
• Polarizability: 38.100773 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.337

Product Information

• Purity: 95%