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

Systemtic Name: methyl 4-[2,5-dimethyl-3-(2-quinazolin-4-ylsulfanylethanoyl)pyrrol-1-yl]butanoate Openeye Name: methyl 4-[2,5-dimethyl-3-(2-quinazolin-4-ylsulfanylacetyl)pyrrol-1-yl]butanoate CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-(4-quinazolinylthio)ethyl]-1-pyrrolyl]butanoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-(2-quinazolin-4-ylsulfanylacetyl)pyrrol-1-yl]butanoate Traditional Name: 4-[2,5-dimethyl-3-[2-(quinazolin-4-ylthio)acetyl]pyrrol-1-yl]butyric acid methyl ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)CSC2=NC=NC3=CC=CC=C32

Isomeric SMILES

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)CSC2=NC=NC3=CC=CC=C32

InChI

InChI=1S/C21H23N3O3S/c1-14-11-17(15(2)24(14)10-6-9-20(26)27-3)19(25)12-28-21-16-7-4-5-8-18(16)22-13-23-21/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3