[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 2-(2-thienyl)quinoline-4-carboxylate CAS Name: 2-thiophen-2-yl-4-quinolinecarboxylic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate Traditional Name: 2-(2-thienyl)cinchoninic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C25H21NO3S MolecularWeight: 415.50414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4)C

InChI

InChI=1S/C25H21NO3S/c1-15-10-11-18(13-16(15)2)24(27)17(3)29-25(28)20-14-22(23-9-6-12-30-23)26-21-8-5-4-7-19(20)21/h4-14,17H,1-3H3/t17-/m0/s1