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: 188561
• Molecular Formular: C19H15N3OS
• Molecular Mass: 333.4069
• Monoisotopic Mass: 333.09358312
• SMILES: C1(=S)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)c1ccccc1
• Canonical SMILES: S=C1N2Cc3[nH]c4c(c3CC2C(=O)N1c1ccccc1)cccc4
• InChI: InChI=1S/C19H15N3OS/c23-18-17-10-14-13-8-4-5-9-15(13)20-16(14)11-21(17)19(24)22(18)12-6-2-1-3-7-12/h1-9,17,20H,10-11H2
• InChIKey: XWXLQDLCJUXUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164244471
• PubChem CID: 4203645

CALCULATED PROPERTIES

• Acid pKa: 13.290968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5400407
• LogD (pH = 7.4): 3.5400403
• Log P: 3.5400407
• Molar Refractivity: 97.2395 cm^3
• Polarizability: 38.691402 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