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

Systemtic Name: ethyl 2-[5-[(4-methylphenyl)methylsulfanyl]-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-benzoyl-5-(p-tolylmethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-benzoyl-5-[(4-methylphenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-benzoyl-5-[(4-methylbenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C28H26NO3S2+ MolecularWeight: 488.64094

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=C(C=C3)C)C(=O)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=C(C=C3)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H26NO3S2/c1-3-32-24(30)18-23-25(29-16-8-5-9-17-29)28(33-19-21-14-12-20(2)13-15-21)34-27(23)26(31)22-10-6-4-7-11-22/h4-17H,3,18-19H2,1-2H3/q+1