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

• ChemBase ID: 198503
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: C1(=S)N2C(C(=O)N1CC)Cc1c([nH]c3c1cccc3)C2C
• Canonical SMILES: CCN1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3OS/c1-3-18-15(20)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)19(13)16(18)21/h4-7,9,13,17H,3,8H2,1-2H3
• InChIKey: AGWUDUJLTSQBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-ethyl-10-methyl-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-methyl-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: 164254413
• PubChem CID: 3667385

CALCULATED PROPERTIES

• Acid pKa: 14.940248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6554654
• LogD (pH = 7.4): 2.6554651
• Log P: 2.6554654
• Molar Refractivity: 86.6293 cm^3
• Polarizability: 34.60986 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