ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-2-nitro-phenyl]sulfanylethanoate

Systemtic Name: ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-2-nitro-phenyl]sulfanylethanoate Openeye Name: ethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-nitro-phenyl]sulfanylacetate CAS Name: 2-[[4-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-2-nitrophenyl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-nitrophenyl]sulfanylacetate Traditional Name: 2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-nitro-phenyl]thio]acetic acid ethyl ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=C(C=C(C=C1)C(=O)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CSC1=C(C=C(C=C1)C(=O)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O5S/c1-2-27-19(23)13-28-18-8-7-15(11-17(18)22(25)26)20(24)21-10-9-14-5-3-4-6-16(14)12-21/h3-8,11H,2,9-10,12-13H2,1H3