13-(3-methoxyphenyl)-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: 194128
• Molecular Formular: C26H21N3O2S
• Molecular Mass: 439.52884
• Monoisotopic Mass: 439.13544793
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)C2N(C1=S)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3
• InChIKey: UCKCPSODOHUIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3-methoxyphenyl)-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-methoxyphenyl)-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: 164250038
• PubChem CID: 3840677

CALCULATED PROPERTIES

• Acid pKa: 13.245481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.16661
• LogD (pH = 7.4): 5.166609
• Log P: 5.16661
• Molar Refractivity: 127.9855 cm^3
• Polarizability: 50.80395 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