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

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-(2-benzoyl-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl)acetate iodide CAS Name: 2-[2-benzoyl-5-(prop-2-ynylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-(2-benzoyl-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl)acetate iodide Traditional Name: 2-[2-benzoyl-5-(propargylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C23H20INO3S2 MolecularWeight: 549.44427

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H20NO3S2.HI/c1-3-15-28-23-20(24-13-9-6-10-14-24)18(16-19(25)27-4-2)22(29-23)21(26)17-11-7-5-8-12-17;/h1,5-14H,4,15-16H2,2H3;1H/q+1;/p-1