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

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-5-sulfanyl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-(2-benzoyl-4-pyridin-1-ium-1-yl-5-sulfanyl-3-thienyl)acetate CAS Name: 2-[2-benzoyl-5-mercapto-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-(2-benzoyl-4-pyridin-1-ium-1-yl-5-sulfanylthiophen-3-yl)acetate Traditional Name: 2-(2-benzoyl-5-mercapto-4-pyridin-1-ium-1-yl-3-thienyl)acetic acid ethyl ester Formula: C20H18NO3S2+ MolecularWeight: 384.49182

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17NO3S2/c1-2-24-16(22)13-15-17(21-11-7-4-8-12-21)20(25)26-19(15)18(23)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3/p+1