[2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-(4,5-dimethyl-2-nitro-anilino)-2-oxo-ethyl] 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate Traditional Name: 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(4,5-dimethyl-2-nitro-anilino)-2-keto-ethyl] ester Formula: C25H25N3O7S2 MolecularWeight: 543.6119

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)CC2C3=CC=CC=C3CCN2S(=O)(=O)C4=CC=CS4

Isomeric SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)CC2C3=CC=CC=C3CCN2S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C25H25N3O7S2/c1-16-12-20(22(28(31)32)13-17(16)2)26-23(29)15-35-24(30)14-21-19-7-4-3-6-18(19)9-10-27(21)37(33,34)25-8-5-11-36-25/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)