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

Systemtic Name: ethyl 2-[5-[(2-cyanophenyl)methylsulfanyl]-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-benzoyl-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-benzoyl-5-[(2-cyanophenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-benzoyl-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-benzoyl-5-[(2-cyanobenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C28H23N2O3S2+ MolecularWeight: 499.62382

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C#N)C(=O)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C#N)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H23N2O3S2/c1-2-33-24(31)17-23-25(30-15-9-4-10-16-30)28(34-19-22-14-8-7-13-21(22)18-29)35-27(23)26(32)20-11-5-3-6-12-20/h3-16H,2,17,19H2,1H3/q+1