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

• ChemBase ID: 230109
• Molecular Formular: C20H22N2OS2
• Molecular Mass: 370.53148
• Monoisotopic Mass: 370.11735533
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)CCCC)S)sc1c2CCCC1
• Canonical SMILES: CCCCc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C20H22N2OS2/c1-2-3-6-13-9-11-14(12-10-13)22-19(23)17-15-7-4-5-8-16(15)25-18(17)21-20(22)24/h9-12H,2-8H2,1H3,(H,21,24)
• InChIKey: RMFHJALCIGPILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147414
• PubChem SID: 164286019
• PubChem CID: 2404829

CALCULATED PROPERTIES

• Acid pKa: 6.045819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9210563
• LogD (pH = 7.4): 6.0669208
• Log P: 7.0202456
• Molar Refractivity: 107.8627 cm^3
• Polarizability: 40.283707 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.2

Product Information

• Purity: 95%