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

• ChemBase ID: 232602
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)CCCCC)S)sc1c2CCCC1
• Canonical SMILES: CCCCCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C15H20N2OS2/c1-2-3-6-9-17-14(18)12-10-7-4-5-8-11(10)20-13(12)16-15(17)19/h2-9H2,1H3,(H,16,19)
• InChIKey: QXJPPQMSOQRUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982020
• PubChem SID: 164288512
• PubChem CID: 2366633

CALCULATED PROPERTIES

• Acid pKa: 6.527418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.248624
• LogD (pH = 7.4): 4.5437727
• Log P: 5.283627
• Molar Refractivity: 87.7155 cm^3
• Polarizability: 32.439003 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.829

Product Information

• Purity: 95%