[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C25H22N2O3S MolecularWeight: 430.51878

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N

InChI

InChI=1S/C25H22N2O3S/c1-4-13-27-17(2)14-21(18(27)3)22(28)16-30-25(29)20-10-6-8-12-24(20)31-23-11-7-5-9-19(23)15-26/h4-12,14H,1,13,16H2,2-3H3