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

• ChemBase ID: 200885
• Molecular Formular: C20H17N3O2S
• Molecular Mass: 363.43288
• Monoisotopic Mass: 363.1041478
• SMILES: C1(=S)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O2S/c1-25-13-8-6-12(7-9-13)23-19(24)18-10-15-14-4-2-3-5-16(14)21-17(15)11-22(18)20(23)26/h2-9,18,21H,10-11H2,1H3
• InChIKey: RTCSQGHABCHZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164256795
• PubChem CID: 3741410

CALCULATED PROPERTIES

• Acid pKa: 13.292188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3823695
• LogD (pH = 7.4): 3.3823688
• Log P: 3.3823695
• Molar Refractivity: 103.7027 cm^3
• Polarizability: 41.180878 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds