10-(3,4-dimethoxyphenyl)-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: 189979
• Molecular Formular: C27H23N3O3S
• Molecular Mass: 469.55482
• Monoisotopic Mass: 469.14601261
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)c1ccccc1
• InChI: InChI=1S/C27H23N3O3S/c1-32-22-13-12-16(14-23(22)33-2)25-24-19(18-10-6-7-11-20(18)28-24)15-21-26(31)29(27(34)30(21)25)17-8-4-3-5-9-17/h3-14,21,25,28H,15H2,1-2H3
• InChIKey: JQMLLQQABAIHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164245889
• PubChem CID: 3667542

CALCULATED PROPERTIES

• Acid pKa: 13.246705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0089383
• LogD (pH = 7.4): 5.008938
• Log P: 5.0089383
• Molar Refractivity: 134.4487 cm^3
• Polarizability: 53.29713 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds