methyl 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate

Systemtic Name: methyl 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate Openeye Name: methyl 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate CAS Name: 2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate Traditional Name: 5-keto-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid methyl ester Formula: C21H25NO3S MolecularWeight: 371.4931

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(C=C3)SC)C(=O)OC

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(C=C3)SC)C(=O)OC

InChI

InChI=1S/C21H25NO3S/c1-12-17(20(24)25-4)18(13-6-8-14(26-5)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-10,18-19,22H,11H2,1-5H3