ethyl 2-[2-(4-bromophenyl)carbonyl-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-[(2-cyanophenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-[(2-cyanophenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-[(2-cyanobenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C28H22BrN2O3S2+ MolecularWeight: 578.51988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C#N)C(=O)C4=CC=C(C=C4)Br

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=CC=C3C#N)C(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H22BrN2O3S2/c1-2-34-24(32)16-23-25(31-14-6-3-7-15-31)28(35-18-21-9-5-4-8-20(21)17-30)36-27(23)26(33)19-10-12-22(29)13-11-19/h3-15H,2,16,18H2,1H3/q+1