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

• ChemBase ID: 230197
• Molecular Formular: C17H16N2O2S2
• Molecular Mass: 344.45114
• Monoisotopic Mass: 344.06531976
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H16N2O2S2/c1-21-12-8-4-3-7-11(12)19-16(20)14-10-6-2-5-9-13(10)23-15(14)18-17(19)22/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,22)
• InChIKey: MXRGYMSPDDGBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955630
• PubChem SID: 164286107
• PubChem CID: 2362575

CALCULATED PROPERTIES

• Acid pKa: 5.917679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8870416
• LogD (pH = 7.4): 4.022216
• Log P: 5.0154467
• Molar Refractivity: 95.4817 cm^3
• Polarizability: 35.533646 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.11

Product Information

• Purity: 95%