10-(2,3-dimethoxyphenyl)-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: 190654
• Molecular Formular: C27H23N3O3S
• Molecular Mass: 469.55482
• Monoisotopic Mass: 469.14601261
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1c(c(OC)ccc1)OC)c1ccccc1
• Canonical SMILES: COc1cccc(c1OC)C1N2C(=S)N(C(=O)C2Cc2c1[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C27H23N3O3S/c1-32-22-14-8-12-18(25(22)33-2)24-23-19(17-11-6-7-13-20(17)28-23)15-21-26(31)29(27(34)30(21)24)16-9-4-3-5-10-16/h3-14,21,24,28H,15H2,1-2H3
• InChIKey: VGMOPTMZVXQVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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: 164246564
• PubChem CID: 3716991

CALCULATED PROPERTIES

• Acid pKa: 13.246189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0089383
• LogD (pH = 7.4): 5.008938
• Log P: 5.0089383
• Molar Refractivity: 134.4487 cm^3
• Polarizability: 53.29742 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds