ethyl 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-pyridin-4-yl-4H-pyrimidin-6-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-pyridin-4-yl-4H-pyrimidin-6-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-(4-pyridyl)-4H-pyrimidin-6-yl]sulfanyl]acetate CAS Name: 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-pyridin-4-yl-4H-pyrimidin-6-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-pyridin-4-yl-4H-pyrimidin-6-yl]sulfanyl]acetate Traditional Name: 2-[[5-cyano-3-ethyl-4-(3-nitrophenyl)-2-(4-pyridyl)-4H-pyrimidin-6-yl]thio]acetic acid ethyl ester Formula: C22H21N5O4S MolecularWeight: 451.49824

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(C(=C(N=C1C2=CC=NC=C2)SCC(=O)OCC)C#N)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCN1C(C(=C(N=C1C2=CC=NC=C2)SCC(=O)OCC)C#N)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O4S/c1-3-26-20(16-6-5-7-17(12-16)27(29)30)18(13-23)22(32-14-19(28)31-4-2)25-21(26)15-8-10-24-11-9-15/h5-12,20H,3-4,14H2,1-2H3