ethyl 2-[2-(4-bromophenyl)carbonyl-5-(2-cyanoethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(2-cyanoethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(2-cyanoethylthio)-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-(2-cyanoethylthio)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C24H22BrN2O3S2+ MolecularWeight: 530.47708

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H22BrN2O3S2/c1-3-30-20(28)15-19-21(27-12-9-16(2)10-13-27)24(31-14-4-11-26)32-23(19)22(29)17-5-7-18(25)8-6-17/h5-10,12-13H,3-4,14-15H2,1-2H3/q+1