ethyl 2-[2-(4-bromophenyl)carbonyl-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(2-cyanoethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C23H20BrIN2O3S2 MolecularWeight: 643.35497

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCCC#N)C(=O)C3=CC=C(C=C3)Br.[I-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCCC#N)C(=O)C3=CC=C(C=C3)Br.[I-]

InChI

InChI=1S/C23H20BrN2O3S2.HI/c1-2-29-19(27)15-18-20(26-12-4-3-5-13-26)23(30-14-6-11-25)31-22(18)21(28)16-7-9-17(24)10-8-16;/h3-5,7-10,12-13H,2,6,14-15H2,1H3;1H/q+1;/p-1