4-[(4aR)-9-(4-methylsulfanylphenyl)-5,11-bis(oxidanylidene)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxidanylidene-butanoate

Systemtic Name: 4-[(4aR)-9-(4-methylsulfanylphenyl)-5,11-bis(oxidanylidene)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[(4aR)-9-(4-methylsulfanylphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxo-butanoate CAS Name: 4-[(4aR)-9-[4-(methylthio)phenyl]-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoate IUPAC Name: 4-[(4aR)-9-(4-methylsulfanylphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoate Traditional Name: 4-[(4aR)-5,11-diketo-9-[4-(methylthio)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-keto-butyrate Formula: C23H22N3O5S- MolecularWeight: 452.50288

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=O)C4CN(CCN4C3=O)C(=O)CCC(=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=O)[C@H]4CN(CCN4C3=O)C(=O)CCC(=O)[O-]

InChI

InChI=1S/C23H23N3O5S/c1-32-16-5-2-14(3-6-16)15-4-7-18-17(12-15)23(31)26-11-10-25(13-19(26)22(30)24-18)20(27)8-9-21(28)29/h2-7,12,19H,8-11,13H2,1H3,(H,24,30)(H,28,29)/p-1/t19-/m1/s1