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

• ChemBase ID: 191163
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: C1(=S)N2C(c3c(CC2C(=O)N1CC)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)CC
• InChI: InChI=1S/C23H23N3O3S/c1-4-25-22(27)18-12-16-14-7-5-6-8-17(14)24-20(16)21(26(18)23(25)30)15-10-9-13(28-2)11-19(15)29-3/h5-11,18,21,24H,4,12H2,1-3H3
• InChIKey: FBUMUBREOBJBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2,4-dimethoxyphenyl)-13-ethyl-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-(2,4-dimethoxyphenyl)-13-ethyl-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: 164247073
• PubChem CID: 5134185

CALCULATED PROPERTIES

• Acid pKa: 14.86965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.707788
• LogD (pH = 7.4): 3.707788
• Log P: 3.707788
• Molar Refractivity: 119.4197 cm^3
• Polarizability: 47.377426 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds