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

• ChemBase ID: 241160
• Molecular Formular: C16H14N2O2S3
• Molecular Mass: 362.48956
• Monoisotopic Mass: 362.0217407
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc1c2CCCS1
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCSc1s2
• InChI: InChI=1S/C16H14N2O2S3/c1-20-10-6-4-9(5-7-10)18-14(19)12-11-3-2-8-22-15(11)23-13(12)17-16(18)21/h4-7H,2-3,8H2,1H3,(H,17,21)
• InChIKey: NMJVXWLXGAVFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06364469
• PubChem SID: 164297070
• PubChem CID: 2561749

CALCULATED PROPERTIES

• Acid pKa: 5.827038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.453185
• LogD (pH = 7.4): 3.5886095
• Log P: 4.6056457
• Molar Refractivity: 97.94 cm^3
• Polarizability: 36.83893 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.782

Product Information

• Purity: 95%