ethyl 5-(diethylcarbamoyl)-2-[[3-[(4-ethanoylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]amino]-4-methyl-thiophene-3-carboxylate

Systemtic Name: ethyl 5-(diethylcarbamoyl)-2-[[3-[(4-ethanoylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]amino]-4-methyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[3-(4-acetylanilino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[3-(4-acetylanilino)-3-mercapto-1-oxo-2-(1-pyridin-1-iumyl)prop-2-enyl]amino]-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[3-(4-acetylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate Traditional Name: 2-[[3-(4-acetylanilino)-3-mercapto-2-pyridin-1-ium-1-yl-acryloyl]amino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid ethyl ester Formula: C29H33N4O5S2+ MolecularWeight: 581.72612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C(=C(NC2=CC=C(C=C2)C(=O)C)S)[N+]3=CC=CC=C3)C(=O)OCC)C

Isomeric SMILES

CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C(=C(NC2=CC=C(C=C2)C(=O)C)S)[N+]3=CC=CC=C3)C(=O)OCC)C

InChI

InChI=1S/C29H32N4O5S2/c1-6-32(7-2)28(36)24-18(4)22(29(37)38-8-3)27(40-24)31-25(35)23(33-16-10-9-11-17-33)26(39)30-21-14-12-20(13-15-21)19(5)34/h9-17H,6-8H2,1-5H3,(H2-,30,31,34,35,36,37,39)/p+1