methyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanyl-prop-2-enoate

Systemtic Name: methyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanyl-prop-2-enoate Openeye Name: methyl 2-isoquinolin-2-ium-2-yl-3-methylsulfanyl-3-(p-tolylsulfonylamino)prop-2-enoate CAS Name: 2-(2-isoquinolin-2-iumyl)-3-[(4-methylphenyl)sulfonylamino]-3-(methylthio)-2-propenoic acid methyl ester IUPAC Name: methyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate Traditional Name: 2-isoquinolin-2-ium-2-yl-3-(methylthio)-3-(tosylamino)acrylic acid methyl ester Formula: C21H21N2O4S2+ MolecularWeight: 429.53244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(=C(C(=O)OC)[N+]2=CC3=CC=CC=C3C=C2)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=C(C(=O)OC)[N+]2=CC3=CC=CC=C3C=C2)SC

InChI

InChI=1S/C21H20N2O4S2/c1-15-8-10-18(11-9-15)29(25,26)22-20(28-3)19(21(24)27-2)23-13-12-16-6-4-5-7-17(16)14-23/h4-14H,1-3H3/p+1