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

• ChemBase ID: 230284
• Molecular Formular: C19H28N2OS2
• Molecular Mass: 364.56842
• Monoisotopic Mass: 364.16430553
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCC(C1)C
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C19H28N2OS2/c1-3-4-5-6-7-8-11-21-18(22)16-14-10-9-13(2)12-15(14)24-17(16)20-19(21)23/h13H,3-12H2,1-2H3,(H,20,23)
• InChIKey: XHRXDIHZEQCYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-octyl-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-methyl-4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-7-methyl-3-octyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03479989
• PubChem SID: 164286194
• PubChem CID: 3513533

CALCULATED PROPERTIES

• Acid pKa: 6.5695786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8721113
• LogD (pH = 7.4): 6.186881
• Log P: 6.904352
• Molar Refractivity: 106.0671 cm^3
• Polarizability: 39.792934 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.935

Product Information

• Purity: 95%