(2E)-3-(4-methoxyphenyl)-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: 193906
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)/C=C/c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3S/c1-28-18-8-5-15(6-9-18)7-10-20(26)23-22(29)24-12-16-11-17(14-24)19-3-2-4-21(27)25(19)13-16/h2-10,16-17H,11-14H2,1H3,(H,23,26,29)/b10-7+/t16-,17-/m1/s1
• InChIKey: PXKQLHCMZSGNRK-JSMQFAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164249816
• PubChem CID: 16398201

CALCULATED PROPERTIES

• Acid pKa: 9.896573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0767646
• LogD (pH = 7.4): 2.0754154
• Log P: 2.0767817
• Molar Refractivity: 119.6071 cm^3
• Polarizability: 44.62237 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds