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

• ChemBase ID: 230236
• Molecular Formular: C22H26N2OS2
• Molecular Mass: 398.58464
• Monoisotopic Mass: 398.14865546
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc1c2CCC(C1)C(CC)(C)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc1c2c(=O)n(c(n1)S)Cc1ccccc1)(C)C
• InChI: InChI=1S/C22H26N2OS2/c1-4-22(2,3)15-10-11-16-17(12-15)27-19-18(16)20(25)24(21(26)23-19)13-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3,(H,23,26)
• InChIKey: SWEFWJOLTXASBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-benzyl-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Benzyl-7-(1,1-dimethyl-propyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03478338
• PubChem SID: 164286146
• PubChem CID: 3548312

CALCULATED PROPERTIES

• Acid pKa: 6.540481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9681835
• LogD (pH = 7.4): 6.269439
• Log P: 7.0028553
• Molar Refractivity: 116.6278 cm^3
• Polarizability: 43.857315 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.856

Product Information

• Purity: 95%