4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 242357
• Molecular Formular: C16H14N2OS3
• Molecular Mass: 346.49016
• Monoisotopic Mass: 346.02682608
• SMILES: n1(c(nc2c(c1=O)c1c(s2)SCCC1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCSc1s2
• InChI: InChI=1S/C16H14N2OS3/c1-9-4-2-5-10(8-9)18-14(19)12-11-6-3-7-21-15(11)22-13(12)17-16(18)20/h2,4-5,8H,3,6-7H2,1H3,(H,17,20)
• InChIKey: WBEMGSHYTHCTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-mercapto-3-(3-methylphenyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06370776
• PubChem SID: 164298267
• PubChem CID: 2454973

CALCULATED PROPERTIES

• Acid pKa: 5.9048314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.145286
• LogD (pH = 7.4): 4.2799783
• Log P: 5.276738
• Molar Refractivity: 96.518 cm^3
• Polarizability: 36.06858 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.285

Product Information

• Purity: 95%