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

• ChemBase ID: 230245
• Molecular Formular: C17H16N2O2S2
• Molecular Mass: 344.45114
• Monoisotopic Mass: 344.06531976
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc1c2CCCC1
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H16N2O2S2/c1-21-11-8-6-10(7-9-11)19-16(20)14-12-4-2-3-5-13(12)23-15(14)18-17(19)22/h6-9H,2-5H2,1H3,(H,18,22)
• InChIKey: LYQDUKIEWRXIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65234-02-8
• MDL Number: MFCD01647587
• PubChem SID: 164286155
• PubChem CID: 767973

CALCULATED PROPERTIES

• Acid pKa: 5.9304004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.890958
• LogD (pH = 7.4): 4.026106
• Log P: 5.0154467
• Molar Refractivity: 95.4817 cm^3
• Polarizability: 35.531166 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 312 - 314°C
• Hydrophobicity(logP): 4.11

Product Information

• Purity: 95%