methyl (2S)-2-[[1,3-bis(oxidanylidene)-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[1,3-bis(oxidanylidene)-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[1,3-dioxo-2-(2-pyridyl)-4H-isoquinolin-4-yl]methyleneamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[1,3-dioxo-2-(2-pyridinyl)-4H-isoquinolin-4-yl]methylideneamino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[1,3-diketo-2-(2-pyridyl)-4H-isoquinolin-4-yl]methyleneamino]-4-(methylthio)butyric acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)N=CC1C2=CC=CC=C2C(=O)N(C1=O)C3=CC=CC=N3

Isomeric SMILES

COC(=O)[C@H](CCSC)N=CC1C2=CC=CC=C2C(=O)N(C1=O)C3=CC=CC=N3

InChI

InChI=1S/C21H21N3O4S/c1-28-21(27)17(10-12-29-2)23-13-16-14-7-3-4-8-15(14)19(25)24(20(16)26)18-9-5-6-11-22-18/h3-9,11,13,16-17H,10,12H2,1-2H3/t16?,17-/m0/s1