10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 190396
• Molecular Formular: C20H17N3OS
• Molecular Mass: 347.43348
• Monoisotopic Mass: 347.10923318
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)C)c1ccccc1
• Canonical SMILES: S=C1N(c2ccccc2)C(=O)C2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H17N3OS/c1-12-18-15(14-9-5-6-10-16(14)21-18)11-17-19(24)23(20(25)22(12)17)13-7-3-2-4-8-13/h2-10,12,17,21H,11H2,1H3
• InChIKey: IGMQTKVSBWAGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: 10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164246306
• PubChem CID: 3844673

CALCULATED PROPERTIES

• Acid pKa: 13.273656
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9566157
• LogD (pH = 7.4): 3.9566152
• Log P: 3.9566157
• Molar Refractivity: 101.6583 cm^3
• Polarizability: 40.537598 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds