13-(3-chloro-4-fluorophenyl)-10-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: 194325
• Molecular Formular: C25H17ClFN3OS
• Molecular Mass: 461.9383832
• Monoisotopic Mass: 461.07648908
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(c(cc1)F)Cl
• Canonical SMILES: S=C1N(c2ccc(c(c2)Cl)F)C(=O)C2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H17ClFN3OS/c26-18-12-15(10-11-19(18)27)29-24(31)21-13-17-16-8-4-5-9-20(16)28-22(17)23(30(21)25(29)32)14-6-2-1-3-7-14/h1-12,21,23,28H,13H2
• InChIKey: RDFYOHDWZPYYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3-chloro-4-fluorophenyl)-10-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: 13-(3-chloro-4-fluorophenyl)-10-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: 164250235
• PubChem CID: 3503908

CALCULATED PROPERTIES

• Acid pKa: 13.246652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.0710273
• LogD (pH = 7.4): 6.071027
• Log P: 6.0710278
• Molar Refractivity: 126.5435 cm^3
• Polarizability: 49.775005 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds