(3S,4R)-2-(3-bromanylpropyl)-3-(4-methylsulfanylphenyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4R)-2-(3-bromanylpropyl)-3-(4-methylsulfanylphenyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4R)-2-(3-bromopropyl)-3-(4-methylsulfanylphenyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4R)-2-(3-bromopropyl)-3-[4-(methylthio)phenyl]-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4R)-2-(3-bromopropyl)-3-(4-methylsulfanylphenyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4R)-2-(3-bromopropyl)-1-keto-3-[4-(methylthio)phenyl]-7-nitro-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C20H19BrN2O5S MolecularWeight: 479.34426

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2C(C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2CCCBr)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)[C@@H]2[C@@H](C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2CCCBr)C(=O)O

InChI

InChI=1S/C20H19BrN2O5S/c1-29-14-6-3-12(4-7-14)18-17(20(25)26)15-8-5-13(23(27)28)11-16(15)19(24)22(18)10-2-9-21/h3-8,11,17-18H,2,9-10H2,1H3,(H,25,26)/t17-,18-/m1/s1