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

Systemtic Name: methyl 4-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylethanoyl)pyrrol-1-yl]benzoate Openeye Name: methyl 4-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzoate CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-(2-pyrimidinylthio)ethyl]-1-pyrrolyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzoate Traditional Name: 4-[2,5-dimethyl-3-[2-(2-pyrimidylthio)acetyl]pyrrol-1-yl]benzoic acid methyl ester Formula: C20H19N3O3S MolecularWeight: 381.44816

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=NC=CC=N3

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C20H19N3O3S/c1-13-11-17(18(24)12-27-20-21-9-4-10-22-20)14(2)23(13)16-7-5-15(6-8-16)19(25)26-3/h4-11H,12H2,1-3H3