(1S,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 194176
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccc(C(=O)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H21N3O2S/c1-13(24)15-5-7-17(8-6-15)21-20(26)22-10-14-9-16(12-22)18-3-2-4-19(25)23(18)11-14/h2-8,14,16H,9-12H2,1H3,(H,21,26)/t14?,16-/m0/s1
• InChIKey: WQSZINMNUGXRHB-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164250086
• PubChem CID: 5296730

CALCULATED PROPERTIES

• Acid pKa: 9.333085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6852441
• LogD (pH = 7.4): 1.68052
• Log P: 1.6853048
• Molar Refractivity: 110.0197 cm^3
• Polarizability: 40.404716 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds