(1S,9S)-N-(2H-1,3-benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 200949
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O3S/c23-18-3-1-2-15-13-6-12(9-22(15)18)8-21(10-13)19(26)20-14-4-5-16-17(7-14)25-11-24-16/h1-5,7,12-13H,6,8-11H2,(H,20,26)
• InChIKey: YWZRZBRWSJYIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(2H-1,3-benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-(2H-1,3-benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164256859
• PubChem CID: 1806031

CALCULATED PROPERTIES

• Acid pKa: 9.261208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7508192
• LogD (pH = 7.4): 1.7452509
• Log P: 1.7508907
• Molar Refractivity: 105.3838 cm^3
• Polarizability: 39.138702 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds