13-benzyl-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: 194701
• Molecular Formular: C26H21N3OS
• Molecular Mass: 423.52944
• Monoisotopic Mass: 423.14053331
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: S=C1N(Cc2ccccc2)C(=O)C2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H21N3OS/c30-25-22-15-20-19-13-7-8-14-21(19)27-23(20)24(18-11-5-2-6-12-18)29(22)26(31)28(25)16-17-9-3-1-4-10-17/h1-14,22,24,27H,15-16H2
• InChIKey: KQHVBWOSAYSHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-benzyl-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-benzyl-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: 164250611
• PubChem CID: 3749112

CALCULATED PROPERTIES

• Acid pKa: 14.866335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3907957
• LogD (pH = 7.4): 5.3907957
• Log P: 5.3907957
• Molar Refractivity: 126.3573 cm^3
• Polarizability: 50.17764 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds