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

• ChemBase ID: 234228
• Molecular Formular: C21H24N2O2S2
• Molecular Mass: 400.55746
• Monoisotopic Mass: 400.12792002
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc1c2CCC(C1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C
• InChI: InChI=1S/C21H24N2O2S2/c1-21(2,3)12-5-10-15-16(11-12)27-18-17(15)19(24)23(20(26)22-18)13-6-8-14(25-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,22,26)
• InChIKey: DGYHWFLBWROYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01954407
• PubChem SID: 164290138
• PubChem CID: 2887695

CALCULATED PROPERTIES

• Acid pKa: 6.0458665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.234782
• LogD (pH = 7.4): 5.3807354
• Log P: 6.3341007
• Molar Refractivity: 113.655 cm^3
• Polarizability: 42.883705 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.956

Product Information

• Purity: 95%