[2-[(5-bromanylthiophen-2-yl)methyl-prop-2-enyl-amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-3-carboxylate

Systemtic Name: [2-[(5-bromanylthiophen-2-yl)methyl-prop-2-enyl-amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-3-carboxylate Openeye Name: [2-[allyl-[(5-bromo-2-thienyl)methyl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-3-carboxylate CAS Name: 1-oxido-3-pyridin-1-iumcarboxylic acid [2-[(5-bromo-2-thiophenyl)methyl-prop-2-enylamino]-2-oxoethyl] ester IUPAC Name: [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate Traditional Name: 1-oxidopyridin-1-ium-3-carboxylic acid [2-[allyl-[(5-bromo-2-thienyl)methyl]amino]-2-keto-ethyl] ester Formula: C16H15BrN2O4S MolecularWeight: 411.2703

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN(CC1=CC=C(S1)Br)C(=O)COC(=O)C2=C[N+](=CC=C2)[O-]

Isomeric SMILES

C=CCN(CC1=CC=C(S1)Br)C(=O)COC(=O)C2=C[N+](=CC=C2)[O-]

InChI

InChI=1S/C16H15BrN2O4S/c1-2-7-18(10-13-5-6-14(17)24-13)15(20)11-23-16(21)12-4-3-8-19(22)9-12/h2-6,8-9H,1,7,10-11H2