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

• ChemBase ID: 230412
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: c12c(nc(n(c1=O)CCOC)S)sc1c2CCCC1
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H16N2O2S2/c1-17-7-6-15-12(16)10-8-4-2-3-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
• InChIKey: VMMGCORBXAPZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653098
• PubChem SID: 164286322
• PubChem CID: 2376086

CALCULATED PROPERTIES

• Acid pKa: 6.4196596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4232244
• LogD (pH = 7.4): 2.672348
• Log P: 3.468184
• Molar Refractivity: 80.2844 cm^3
• Polarizability: 29.493319 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%