(1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 194742
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(ccc4OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C20H23N3O3S/c1-25-15-6-7-18(26-2)16(9-15)21-20(27)22-10-13-8-14(12-22)17-4-3-5-19(24)23(17)11-13/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,27)/t13?,14-/m0/s1
• InChIKey: CMIZLCIYFQYSGJ-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250652
• PubChem CID: 1748494

CALCULATED PROPERTIES

• Acid pKa: 10.856116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8123128
• LogD (pH = 7.4): 1.8121704
• Log P: 1.8123147
• Molar Refractivity: 112.5433 cm^3
• Polarizability: 41.70715 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds