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

• ChemBase ID: 194278
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)/C=C/c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c25-19(10-9-15-5-2-1-3-6-15)22-21(27)23-12-16-11-17(14-23)18-7-4-8-20(26)24(18)13-16/h1-10,16-17H,11-14H2,(H,22,25,27)/b10-9+/t16-,17-/m1/s1
• InChIKey: BYHZMBFSYXBJLB-VEUZHWNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250188
• PubChem CID: 16398283

CALCULATED PROPERTIES

• Acid pKa: 9.89657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2344358
• LogD (pH = 7.4): 2.2330868
• Log P: 2.234453
• Molar Refractivity: 113.1439 cm^3
• Polarizability: 42.109303 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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