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: 190296
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CC
• Canonical SMILES: CCN1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N3OS/c1-2-17-14(19)13-7-10-9-5-3-4-6-11(9)16-12(10)8-18(13)15(17)20/h3-6,13,16H,2,7-8H2,1H3
• InChIKey: SKPRNDMTZCEEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164246206
• PubChem CID: 2947244

CALCULATED PROPERTIES

• Acid pKa: 14.980744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2388902
• LogD (pH = 7.4): 2.2388902
• Log P: 2.2388902
• Molar Refractivity: 82.2105 cm^3
• Polarizability: 32.76436 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds