13-(2,4-dimethylphenyl)-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: 194445
• Molecular Formular: C27H23N3OS
• Molecular Mass: 437.55602
• Monoisotopic Mass: 437.15618337
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)C2N(C1=S)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H23N3OS/c1-16-12-13-22(17(2)14-16)30-26(31)23-15-20-19-10-6-7-11-21(19)28-24(20)25(29(23)27(30)32)18-8-4-3-5-9-18/h3-14,23,25,28H,15H2,1-2H3
• InChIKey: NEPOQNDEHSXVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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: 164250355
• PubChem CID: 3346107

CALCULATED PROPERTIES

• Acid pKa: 13.247172
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.351124
• LogD (pH = 7.4): 6.351123
• Log P: 6.351124
• Molar Refractivity: 131.6047 cm^3
• Polarizability: 51.85512 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds