O-ethyl [2-[(1S)-1-[(4R)-4-methyl-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl]sulfanylmethanethioate

Systemtic Name: O-ethyl [2-[(1S)-1-[(4R)-4-methyl-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl]sulfanylmethanethioate Openeye Name: O-ethyl [2-[(1S)-1-[(4R)-2-hydroxy-4-methyl-6-oxo-cyclohexen-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl]sulfanylmethanethioate CAS Name: [[2-[(1S)-1-[(4R)-2-hydroxy-4-methyl-6-oxo-1-cyclohexenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thio]methanethioic acid O-ethyl ester IUPAC Name: O-ethyl [2-[(1S)-1-[(4R)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanylmethanethioate Traditional Name: [[2-[(1S)-1-[(4R)-2-hydroxy-6-keto-4-methyl-cyclohexen-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-keto-ethyl]thio]methanethioic acid O-ethyl ester Formula: C21H25NO4S2 MolecularWeight: 419.5575

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=S)SCC(=O)N1CCC2=CC=CC=C2C1C3=C(CC(CC3=O)C)O

Isomeric SMILES

CCOC(=S)SCC(=O)N1CCC2=CC=CC=C2[C@H]1C3=C(C[C@H](CC3=O)C)O

InChI

InChI=1S/C21H25NO4S2/c1-3-26-21(27)28-12-18(25)22-9-8-14-6-4-5-7-15(14)20(22)19-16(23)10-13(2)11-17(19)24/h4-7,13,20,23H,3,8-12H2,1-2H3/t13-,20+/m1/s1