11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 232831
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H16N2OS2/c1-9-6-7-11(8-10(9)2)19-16(20)14-12-4-3-5-13(12)22-15(14)18-17(19)21/h6-8H,3-5H2,1-2H3,(H,18,21)
• InChIKey: MXXWEBIAYCQBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-(3,4-dimethylphenyl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03945909
• PubChem SID: 164288741
• PubChem CID: 5009303

CALCULATED PROPERTIES

• Acid pKa: 6.027092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.652605
• LogD (pH = 7.4): 4.795894
• Log P: 5.755392
• Molar Refractivity: 94.4999 cm^3
• Polarizability: 34.687275 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.503

Product Information

• Purity: 95%