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

• ChemBase ID: 230388
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1
• InChI: InChI=1S/C17H16N2OS2/c1-10-7-8-12-13(9-10)22-15-14(12)16(20)19(17(21)18-15)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)
• InChIKey: IVSIHDBMSUYSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 299919-85-0
• MDL Number: MFCD01565043
• PubChem SID: 164286298
• PubChem CID: 2814607

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• Acid pKa: 6.008653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.353575
• LogD (pH = 7.4): 4.494667
• Log P: 5.460137
• Molar Refractivity: 93.5671 cm^3
• Polarizability: 34.840534 Å^3
• Polar Surface Area: 32.67 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.633

Product Information

• Purity: 95%