13-(2-ethoxyphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 190617
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-3-27-19-11-7-6-10-17(19)25-21(26)18-12-15-14-8-4-5-9-16(14)23-20(15)13(2)24(18)22(25)28/h4-11,13,18,23H,3,12H2,1-2H3
• InChIKey: FXIRNUYLPZGBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2-ethoxyphenyl)-10-methyl-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-ethoxyphenyl)-10-methyl-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: 164246527
• PubChem CID: 3846386

CALCULATED PROPERTIES

• Acid pKa: 13.263307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1557527
• LogD (pH = 7.4): 4.1557517
• Log P: 4.1557527
• Molar Refractivity: 112.8701 cm^3
• Polarizability: 44.87389 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds