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

Systemtic Name: ethyl 2-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-(phenylcarbonyl)-5-sulfanyl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-benzoyl-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanyl-3-thienyl]acetate CAS Name: 2-[2-benzoyl-4-(3,5-dimethyl-1-pyridin-1-iumyl)-5-mercapto-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-benzoyl-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate Traditional Name: 2-[2-benzoyl-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-mercapto-3-thienyl]acetic acid ethyl ester Formula: C22H22NO3S2+ MolecularWeight: 412.54498

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21NO3S2/c1-4-26-18(24)11-17-19(23-12-14(2)10-15(3)13-23)22(27)28-21(17)20(25)16-8-6-5-7-9-16/h5-10,12-13H,4,11H2,1-3H3/p+1