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

• ChemBase ID: 230203
• Molecular Formular: C18H18N2O2S2
• Molecular Mass: 358.47772
• Monoisotopic Mass: 358.08096983
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OCC)S)sc1c2CCCC1
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H18N2O2S2/c1-2-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)23/h7-10H,2-6H2,1H3,(H,19,23)
• InChIKey: TVVBAUVSQIVFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65234-03-9
• MDL Number: MFCD03955633
• PubChem SID: 164286113
• PubChem CID: 2362579

CALCULATED PROPERTIES

• Acid pKa: 5.962528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2552214
• LogD (pH = 7.4): 4.392323
• Log P: 5.372255
• Molar Refractivity: 100.2303 cm^3
• Polarizability: 37.368015 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.639

Product Information

• Purity: 95%