S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate

Systemtic Name: S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate Openeye Name: S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate CAS Name: ethanethioic acid S-[4-[2-[2-nitro-4-[2-(5-pyrimidinyl)ethynyl]phenyl]ethynyl]phenyl] ester IUPAC Name: S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[2-[2-nitro-4-[2-(5-pyrimidyl)ethynyl]phenyl]ethynyl]phenyl] ester Formula: C22H13N3O3S MolecularWeight: 399.42192

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)C#CC3=CN=CN=C3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)C#CC3=CN=CN=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H13N3O3S/c1-16(26)29-21-10-6-17(7-11-21)4-8-20-9-5-18(12-22(20)25(27)28)2-3-19-13-23-15-24-14-19/h5-7,9-15H,1H3