13-ethyl-10-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: 194123
• Molecular Formular: C21H19N3OS
• Molecular Mass: 361.46006
• Monoisotopic Mass: 361.12488324
• SMILES: C1(=S)N2C(C(=O)N1CC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCN1C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3OS/c1-2-23-20(25)17-12-15-14-10-6-7-11-16(14)22-18(15)19(24(17)21(23)26)13-8-4-3-5-9-13/h3-11,17,19,22H,2,12H2,1H3
• InChIKey: LEILCFKTZPRPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-ethyl-10-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: 13-ethyl-10-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: 164250033
• PubChem CID: 3698459

CALCULATED PROPERTIES

• Acid pKa: 14.87098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0231304
• LogD (pH = 7.4): 4.0231304
• Log P: 4.0231304
• Molar Refractivity: 106.4933 cm^3
• Polarizability: 42.39031 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds