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

Systemtic Name: ethyl 2-[5-(2-cyanoethylsulfanyl)-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-benzoyl-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-benzoyl-5-(2-cyanoethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-benzoyl-5-(2-cyanoethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-benzoyl-5-(2-cyanoethylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C23H21IN2O3S2 MolecularWeight: 564.45891

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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=CC=C3.[I-]

Isomeric SMILES

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

InChI

InChI=1S/C23H21N2O3S2.HI/c1-2-28-19(26)16-18-20(25-13-7-4-8-14-25)23(29-15-9-12-24)30-22(18)21(27)17-10-5-3-6-11-17;/h3-8,10-11,13-14H,2,9,15-16H2,1H3;1H/q+1;/p-1