[2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate

Systemtic Name: [2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate Openeye Name: [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-acetonylsulfanylbenzoate CAS Name: 2-(2-oxopropylthio)benzoic acid [2-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxopropylsulfanyl)benzoate Traditional Name: 2-(acetonylthio)benzoic acid [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H25NO4S MolecularWeight: 387.4925

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)C

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)C

InChI

InChI=1S/C21H25NO4S/c1-13(2)22-14(3)10-18(16(22)5)19(24)11-26-21(25)17-8-6-7-9-20(17)27-12-15(4)23/h6-10,13H,11-12H2,1-5H3