methyl 4-[2,5-dimethyl-3-(2-quinolin-2-ylsulfanylethanoyl)pyrrol-1-yl]butanoate

Systemtic Name: methyl 4-[2,5-dimethyl-3-(2-quinolin-2-ylsulfanylethanoyl)pyrrol-1-yl]butanoate Openeye Name: methyl 4-[2,5-dimethyl-3-[2-(2-quinolylsulfanyl)acetyl]pyrrol-1-yl]butanoate CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-(2-quinolinylthio)ethyl]-1-pyrrolyl]butanoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-(2-quinolin-2-ylsulfanylacetyl)pyrrol-1-yl]butanoate Traditional Name: 4-[2,5-dimethyl-3-[2-(2-quinolylthio)acetyl]pyrrol-1-yl]butyric acid methyl ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)CSC2=NC3=CC=CC=C3C=C2

Isomeric SMILES

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)CSC2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C22H24N2O3S/c1-15-13-18(16(2)24(15)12-6-9-22(26)27-3)20(25)14-28-21-11-10-17-7-4-5-8-19(17)23-21/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3