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

• ChemBase ID: 232341
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)CCC(C)C)S)sc1c2CCCC1
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C15H20N2OS2/c1-9(2)7-8-17-14(18)12-10-5-3-4-6-11(10)20-13(12)16-15(17)19/h9H,3-8H2,1-2H3,(H,16,19)
• InChIKey: OAYMHEFLKVEHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-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-(3-methylbutyl)-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-3-(3-methyl-butyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04611998
• PubChem SID: 164288251
• PubChem CID: 2459086

CALCULATED PROPERTIES

• Acid pKa: 6.5274067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0911694
• LogD (pH = 7.4): 4.386294
• Log P: 5.1260777
• Molar Refractivity: 87.6631 cm^3
• Polarizability: 32.439003 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.699

Product Information

• Purity: 95%