4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)prop-2-enoyl]benzenecarbonitrile

Systemtic Name: 4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)prop-2-enoyl]benzenecarbonitrile Openeye Name: 4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)prop-2-enoyl]benzonitrile CAS Name: 4-[(E)-3-[3-nitro-4-(2-pyrimidinylthio)phenyl]-1-oxoprop-2-enyl]benzonitrile IUPAC Name: 4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]benzonitrile Traditional Name: 4-[(E)-3-[3-nitro-4-(2-pyrimidylthio)phenyl]acryloyl]benzonitrile Formula: C20H12N4O3S MolecularWeight: 388.39928

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)SC2=C(C=C(C=C2)C=CC(=O)C3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

C1=CN=C(N=C1)SC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C20H12N4O3S/c21-13-15-2-6-16(7-3-15)18(25)8-4-14-5-9-19(17(12-14)24(26)27)28-20-22-10-1-11-23-20/h1-12H/b8-4+