10-(3,4-dimethoxyphenyl)-13-(4-ethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 190187
• Molecular Formular: C29H27N3O4S
• Molecular Mass: 513.60738
• Monoisotopic Mass: 513.17222736
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1cc(c(cc1)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O4S/c1-4-36-19-12-10-18(11-13-19)31-28(33)23-16-21-20-7-5-6-8-22(20)30-26(21)27(32(23)29(31)37)17-9-14-24(34-2)25(15-17)35-3/h5-15,23,27,30H,4,16H2,1-3H3
• InChIKey: LOFPALIKXBYLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dimethoxyphenyl)-13-(4-ethoxyphenyl)-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-(3,4-dimethoxyphenyl)-13-(4-ethoxyphenyl)-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: 164246097
• PubChem CID: 3781261

CALCULATED PROPERTIES

• Acid pKa: 13.247907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.208075
• LogD (pH = 7.4): 5.2080746
• Log P: 5.208075
• Molar Refractivity: 145.6605 cm^3
• Polarizability: 57.64129 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds