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: 194895
• Molecular Formular: C20H17N3OS
• Molecular Mass: 347.43348
• Monoisotopic Mass: 347.10923318
• SMILES: C1(=S)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3OS/c1-12-6-8-13(9-7-12)23-19(24)18-10-15-14-4-2-3-5-16(14)21-17(15)11-22(18)20(23)25/h2-9,18,21H,10-11H2,1H3
• InChIKey: PBSKQEKRLJVDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164250805
• PubChem CID: 3540876

CALCULATED PROPERTIES

• Acid pKa: 13.291683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.053462
• LogD (pH = 7.4): 4.0534616
• Log P: 4.053462
• Molar Refractivity: 102.2807 cm^3
• Polarizability: 40.457256 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