4-(2-methoxyphenyl)-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: 232090
• Molecular Formular: C22H26N2O2S2
• Molecular Mass: 414.58404
• Monoisotopic Mass: 414.14357008
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(C(CC)(C)C)CC1)S)c1c(OC)cccc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1OC)(C)C
• InChI: InChI=1S/C22H26N2O2S2/c1-5-22(2,3)13-10-11-14-17(12-13)28-19-18(14)20(25)24(21(27)23-19)15-8-6-7-9-16(15)26-4/h6-9,13H,5,10-12H2,1-4H3,(H,23,27)
• InChIKey: CJCABPRSJBSCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 7-(1,1-Dimethyl-propyl)-2-mercapto-3-(2-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03988222
• PubChem SID: 164288000
• PubChem CID: 3546300

CALCULATED PROPERTIES

• Acid pKa: 6.0074663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.670921
• LogD (pH = 7.4): 5.8124576
• Log P: 6.7786694
• Molar Refractivity: 118.256 cm^3
• Polarizability: 44.725975 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.599

Product Information

• Purity: 95%