S-[4-[2-[2-nitro-4-(2-pyrrol-1-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate

Systemtic Name: S-[4-[2-[2-nitro-4-(2-pyrrol-1-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate Openeye Name: S-[4-[2-[2-nitro-4-(2-pyrrol-1-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate CAS Name: ethanethioic acid S-[4-[2-[2-nitro-4-[2-(1-pyrrolyl)ethynyl]phenyl]ethynyl]phenyl] ester IUPAC Name: S-[4-[2-[2-nitro-4-(2-pyrrol-1-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[2-[2-nitro-4-(2-pyrrol-1-ylethynyl)phenyl]ethynyl]phenyl] ester Formula: C22H14N2O3S MolecularWeight: 386.42316

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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#CN3C=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)C#CN3C=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H14N2O3S/c1-17(25)28-21-10-6-18(7-11-21)4-8-20-9-5-19(16-22(20)24(26)27)12-15-23-13-2-3-14-23/h2-3,5-7,9-11,13-14,16H,1H3