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

• ChemBase ID: 231706
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: c12c(nc(n(c1=O)CC)S)sc1c2CCCC1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C12H14N2OS2/c1-2-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
• InChIKey: AIZMLSXBOPVFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59898-66-7
• MDL Number: MFCD00128347
• PubChem SID: 164287616
• PubChem CID: 713448

CALCULATED PROPERTIES

• Acid pKa: 6.421676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.827753
• LogD (pH = 7.4): 3.0775144
• Log P: 3.8719676
• Molar Refractivity: 73.9895 cm^3
• Polarizability: 26.933811 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%