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: 230110
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: c12c(nc(n(c1=O)CCC)S)sc1c2CCCC1
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H16N2OS2/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17/h2-7H2,1H3,(H,14,17)
• InChIKey: AQCNMGYAGJTWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 2-Mercapto-3-propyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03154353
• PubChem SID: 164286020
• PubChem CID: 2349018

CALCULATED PROPERTIES

• Acid pKa: 6.460464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.353967
• LogD (pH = 7.4): 3.619697
• Log P: 4.39449
• Molar Refractivity: 78.5135 cm^3
• Polarizability: 28.767584 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.771

Product Information

• Purity: 95%