[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-pyrrol-1-ylbenzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-pyrrol-1-ylbenzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-pyrrol-1-ylbenzoate CAS Name: 4-(1-pyrrolyl)benzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-pyrrol-1-ylbenzoate Traditional Name: 4-pyrrol-1-ylbenzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=C3

InChI

InChI=1S/C22H22N2O3S/c25-21(23-13-6-16-28-20-7-2-1-3-8-20)17-27-22(26)18-9-11-19(12-10-18)24-14-4-5-15-24/h1-5,7-12,14-15H,6,13,16-17H2,(H,23,25)