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

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-(2-benzoyl-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl)acetate CAS Name: 2-[2-benzoyl-5-(prop-2-ynylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-(2-benzoyl-5-prop-2-ynylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl)acetate Traditional Name: 2-[2-benzoyl-5-(propargylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C23H20NO3S2+ MolecularWeight: 422.5398

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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

Isomeric SMILES

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

InChI

InChI=1S/C23H20NO3S2/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/q+1