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

• ChemBase ID: 230258
• Molecular Formular: C17H16N2O2S2
• Molecular Mass: 344.45114
• Monoisotopic Mass: 344.06531976
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H16N2O2S2/c1-21-11-6-4-5-10(9-11)19-16(20)14-12-7-2-3-8-13(12)23-15(14)18-17(19)22/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)
• InChIKey: LUPIJZKBJOBFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476343
• PubChem SID: 164286168
• PubChem CID: 2346405

CALCULATED PROPERTIES

• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 5.9284396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.889972
• LogD (pH = 7.4): 4.025369
• Log P: 5.0154467
• Molar Refractivity: 95.4817 cm^3
• Polarizability: 35.53199 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.11

Product Information

• Purity: 95%