10-(4-methoxyphenyl)-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: 194524
• Molecular Formular: C26H21N3O2S
• Molecular Mass: 439.52884
• Monoisotopic Mass: 439.13544793
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)c1ccccc1
• InChI: InChI=1S/C26H21N3O2S/c1-31-18-13-11-16(12-14-18)24-23-20(19-9-5-6-10-21(19)27-23)15-22-25(30)28(26(32)29(22)24)17-7-3-2-4-8-17/h2-14,22,24,27H,15H2,1H3
• InChIKey: KKOZURZYSBTTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164250434
• PubChem CID: 5193980

CALCULATED PROPERTIES

• Acid pKa: 13.246713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.16661
• LogD (pH = 7.4): 5.166609
• Log P: 5.16661
• Molar Refractivity: 127.9855 cm^3
• Polarizability: 50.80347 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds