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

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-benzoyl-5-[(E)-cinnamyl]sulfanyl-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-benzoyl-5-[[(E)-3-phenylprop-2-enyl]thio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-benzoyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-benzoyl-5-[[(E)-cinnamyl]thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C29H26NO3S2+ MolecularWeight: 500.65164

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC=CC3=CC=CC=C3)C(=O)C4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C29H26NO3S2/c1-2-33-25(31)21-24-26(30-18-10-5-11-19-30)29(34-20-12-15-22-13-6-3-7-14-22)35-28(24)27(32)23-16-8-4-9-17-23/h3-19H,2,20-21H2,1H3/q+1/b15-12+