[2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate

Systemtic Name: [2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate Openeye Name: [2-(4-nitroanilino)-2-oxo-ethyl] 2-[(1R)-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-nitroanilino)-2-oxoethyl] 2-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate Traditional Name: 2-[(1R)-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-keto-2-(4-nitroanilino)ethyl] ester Formula: C23H21N3O7S2 MolecularWeight: 515.55874

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C2=CC=CC=C21)CC(=O)OCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=CS4

Isomeric SMILES

C1CN([C@@H](C2=CC=CC=C21)CC(=O)OCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C23H21N3O7S2/c27-21(24-17-7-9-18(10-8-17)26(29)30)15-33-22(28)14-20-19-5-2-1-4-16(19)11-12-25(20)35(31,32)23-6-3-13-34-23/h1-10,13,20H,11-12,14-15H2,(H,24,27)/t20-/m1/s1