(2E)-3-(3,4-dimethoxyphenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

• ChemBase ID: 193952
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)/C=C/c4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O4S/c1-29-19-8-6-15(11-20(19)30-2)7-9-21(27)24-23(31)25-12-16-10-17(14-25)18-4-3-5-22(28)26(18)13-16/h3-9,11,16-17H,10,12-14H2,1-2H3,(H,24,27,31)/b9-7+/t16-,17-/m1/s1
• InChIKey: NLCSAWDCXBHPNW-ISIQUDIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164249862
• PubChem CID: 16398207

CALCULATED PROPERTIES

• Acid pKa: 9.89654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9190933
• LogD (pH = 7.4): 1.9177442
• Log P: 1.9191104
• Molar Refractivity: 126.0703 cm^3
• Polarizability: 47.145126 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds