10-(4-methoxyphenyl)-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: 195119
• Molecular Formular: C27H23N3O2S
• Molecular Mass: 453.55542
• Monoisotopic Mass: 453.15109799
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)c1ccc(cc1)C
• InChI: InChI=1S/C27H23N3O2S/c1-16-7-11-18(12-8-16)29-26(31)23-15-21-20-5-3-4-6-22(20)28-24(21)25(30(23)27(29)33)17-9-13-19(32-2)14-10-17/h3-14,23,25,28H,15H2,1-2H3
• InChIKey: YQXOATYYSBYOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164251029
• PubChem CID: 3494839

CALCULATED PROPERTIES

• Acid pKa: 13.247426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.680031
• LogD (pH = 7.4): 5.6800303
• Log P: 5.680031
• Molar Refractivity: 133.0267 cm^3
• Polarizability: 52.569347 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