10-(2H-1,3-benzodioxol-5-yl)-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: 188647
• Molecular Formular: C26H19N3O3S
• Molecular Mass: 453.51236
• Monoisotopic Mass: 453.11471248
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: S=C1N(c2ccccc2)C(=O)C2N1C(c1ccc3c(c1)OCO3)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H19N3O3S/c30-25-20-13-18-17-8-4-5-9-19(17)27-23(18)24(15-10-11-21-22(12-15)32-14-31-21)29(20)26(33)28(25)16-6-2-1-3-7-16/h1-12,20,24,27H,13-14H2
• InChIKey: MEDQHZGDZSHTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164244557
• PubChem CID: 4361973

CALCULATED PROPERTIES

• Acid pKa: 13.246705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9475145
• LogD (pH = 7.4): 4.9475136
• Log P: 4.9475145
• Molar Refractivity: 127.2892 cm^3
• Polarizability: 50.71356 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds