11-tert-butyl-4-(2,6-dimethylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 234233
• Molecular Formular: C22H26N2OS2
• Molecular Mass: 398.58464
• Monoisotopic Mass: 398.14865546
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(C(C)(C)C)CC1)S)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1n1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C)C
• InChI: InChI=1S/C22H26N2OS2/c1-12-7-6-8-13(2)18(12)24-20(25)17-15-10-9-14(22(3,4)5)11-16(15)27-19(17)23-21(24)26/h6-8,14H,9-11H2,1-5H3,(H,23,26)
• InChIKey: VWOHHTQKLNDZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-tert-butyl-4-(2,6-dimethylphenyl)-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: 11-tert-butyl-4-(2,6-dimethylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-tert-Butyl-3-(2,6-dimethyl-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06334594
• PubChem SID: 164290143
• PubChem CID: 3667412

CALCULATED PROPERTIES

• Acid pKa: 6.159924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.4402103
• LogD (pH = 7.4): 6.6068935
• Log P: 7.518615
• Molar Refractivity: 117.2742 cm^3
• Polarizability: 43.892235 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.958

Product Information

• Purity: 95%