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

• ChemBase ID: 230207
• Molecular Formular: C18H18N2OS2
• Molecular Mass: 342.47832
• Monoisotopic Mass: 342.08605521
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3
• InChI: InChI=1S/C18H18N2OS2/c21-17-15-13-8-4-5-9-14(13)23-16(15)19-18(22)20(17)11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,19,22)
• InChIKey: KQPHWEGXEURWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01950567
• PubChem SID: 164286117
• PubChem CID: 841709

CALCULATED PROPERTIES

• Acid pKa: 6.5133147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4921474
• LogD (pH = 7.4): 4.7809362
• Log P: 5.528294
• Molar Refractivity: 98.6085 cm^3
• Polarizability: 36.495995 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.81

Product Information

• Purity: 95%