11-methyl-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: 232156
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccccc1
• InChI: InChI=1S/C19H20N2OS2/c1-12-7-8-14-15(11-12)24-17-16(14)18(22)21(19(23)20-17)10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,23)
• InChIKey: ZGMDDXCAAKUXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-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: 11-methyl-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-7-methyl-3-phenethyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03945337
• PubChem SID: 164288066
• PubChem CID: 3471855

CALCULATED PROPERTIES

• Acid pKa: 6.538357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7810097
• LogD (pH = 7.4): 5.081191
• Log P: 5.815313
• Molar Refractivity: 103.1571 cm^3
• Polarizability: 38.336033 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.329

Product Information

• Purity: 95%