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

• ChemBase ID: 194972
• Molecular Formular: C21H19N3OS
• Molecular Mass: 361.46006
• Monoisotopic Mass: 361.12488324
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3OS/c1-12-7-9-14(10-8-12)24-20(25)18-11-16-15-5-3-4-6-17(15)22-19(16)13(2)23(18)21(24)26/h3-10,13,18,22H,11H2,1-2H3
• InChIKey: GLXJHKJZBXAGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-13-(4-methylphenyl)-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-(4-methylphenyl)-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: 164250882
• PubChem CID: 2966618

CALCULATED PROPERTIES

• Acid pKa: 13.27437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.470037
• LogD (pH = 7.4): 4.4700365
• Log P: 4.470037
• Molar Refractivity: 106.6995 cm^3
• Polarizability: 42.303436 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