dimethyl 2-[2-[2-(3-ethylphenyl)carbonyl-5-methylsulfanyl-pyrrol-1-yl]ethyl]propanedioate

Systemtic Name: dimethyl 2-[2-[2-(3-ethylphenyl)carbonyl-5-methylsulfanyl-pyrrol-1-yl]ethyl]propanedioate Openeye Name: dimethyl 2-[2-[2-(3-ethylbenzoyl)-5-methylsulfanyl-pyrrol-1-yl]ethyl]propanedioate CAS Name: 2-[2-[2-[(3-ethylphenyl)-oxomethyl]-5-(methylthio)-1-pyrrolyl]ethyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[2-[2-(3-ethylbenzoyl)-5-methylsulfanylpyrrol-1-yl]ethyl]propanedioate Traditional Name: 2-[2-[2-(3-ethylbenzoyl)-5-(methylthio)pyrrol-1-yl]ethyl]malonic acid dimethyl ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1)C(=O)C2=CC=C(N2CCC(C(=O)OC)C(=O)OC)SC

Isomeric SMILES

CCC1=CC=CC(=C1)C(=O)C2=CC=C(N2CCC(C(=O)OC)C(=O)OC)SC

InChI

InChI=1S/C21H25NO5S/c1-5-14-7-6-8-15(13-14)19(23)17-9-10-18(28-4)22(17)12-11-16(20(24)26-2)21(25)27-3/h6-10,13,16H,5,11-12H2,1-4H3