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

• ChemBase ID: 234268
• Molecular Formular: C17H24N2OS2
• Molecular Mass: 336.51526
• Monoisotopic Mass: 336.1330054
• SMILES: c12c(nc(n(c1=O)CCC)S)sc1c2CCC(C1)C(C)(C)C
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C
• InChI: InChI=1S/C17H24N2OS2/c1-5-8-19-15(20)13-11-7-6-10(17(2,3)4)9-12(11)22-14(13)18-16(19)21/h10H,5-9H2,1-4H3,(H,18,21)
• InChIKey: MMUNBIZIULBPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-tert-butyl-4-propyl-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-propyl-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-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05267645
• PubChem SID: 164290178
• PubChem CID: 3383371

CALCULATED PROPERTIES

• Acid pKa: 6.581163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6816463
• LogD (pH = 7.4): 5.0019217
• Log P: 5.713144
• Molar Refractivity: 96.6868 cm^3
• Polarizability: 36.11444 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.617

Product Information

• Purity: 95%