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

• ChemBase ID: 232613
• Molecular Formular: C18H18N2OS2
• Molecular Mass: 342.47832
• Monoisotopic Mass: 342.08605521
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H18N2OS2/c1-10-7-8-12(9-11(10)2)20-17(21)15-13-5-3-4-6-14(13)23-16(15)19-18(20)22/h7-9H,3-6H2,1-2H3,(H,19,22)
• InChIKey: ZQMWJXLRSXANPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(3,4-dimethylphenyl)-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04618140
• PubChem SID: 164288523
• PubChem CID: 968889

CALCULATED PROPERTIES

• Acid pKa: 6.057811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.103331
• LogD (pH = 7.4): 5.2508025
• Log P: 6.1999607
• Molar Refractivity: 99.1009 cm^3
• Polarizability: 36.526764 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.062

Product Information

• Purity: 95%