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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(2-methylprop-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-methylallylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(2-methylprop-2-enylthio)-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-methylprop-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-(2-methylallylthio)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C25H25BrNO3S2+ MolecularWeight: 531.5049

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H25BrNO3S2/c1-5-30-21(28)14-20-22(27-12-10-17(4)11-13-27)25(31-15-16(2)3)32-24(20)23(29)18-6-8-19(26)9-7-18/h6-13H,2,5,14-15H2,1,3-4H3/q+1