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

• ChemBase ID: 234266
• Molecular Formular: C22H26N2O2S2
• Molecular Mass: 414.58404
• Monoisotopic Mass: 414.14357008
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(C(C)(C)C)CC1)S)c1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C)C
• InChI: InChI=1S/C22H26N2O2S2/c1-12-6-8-14(26-5)11-16(12)24-20(25)18-15-9-7-13(22(2,3)4)10-17(15)28-19(18)23-21(24)27/h6,8,11,13H,7,9-10H2,1-5H3,(H,23,27)
• InChIKey: CKROMFPMQCXZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-tert-butyl-4-(5-methoxy-2-methylphenyl)-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-(5-methoxy-2-methylphenyl)-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-2-mercapto-3-(5-methoxy-2-methyl-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD05267647
• PubChem SID: 164290176
• PubChem CID: 3840091

CALCULATED PROPERTIES

• Acid pKa: 6.0750628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.753672
• LogD (pH = 7.4): 5.9041276
• Log P: 6.8475223
• Molar Refractivity: 118.6962 cm^3
• Polarizability: 44.647938 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.455

Product Information

• Purity: 95%