11-(2-methoxyethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 234134
• Molecular Formular: C12H14N2O2S2
• Molecular Mass: 282.38176
• Monoisotopic Mass: 282.0496697
• SMILES: c12c(nc(n(c1=O)CCOC)S)sc1c2CCC1
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C12H14N2O2S2/c1-16-6-5-14-11(15)9-7-3-2-4-8(7)18-10(9)13-12(14)17/h2-6H2,1H3,(H,13,17)
• InChIKey: DZALNGGEBSMVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-methoxyethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(2-methoxyethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-mercapto-3-(2-methoxyethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD05263768
• PubChem SID: 164290044
• PubChem CID: 3792546

CALCULATED PROPERTIES

• Acid pKa: 6.380747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9747314
• LogD (pH = 7.4): 2.2087126
• Log P: 3.0236154
• Molar Refractivity: 75.6834 cm^3
• Polarizability: 27.663885 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%