ethyl 5-bromanyl-2-[2-(4-methylpiperazin-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 5-bromanyl-2-[2-(4-methylpiperazin-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 5-bromo-2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylate CAS Name: 5-bromo-2-[[2-(4-methyl-1-piperazin-1-iumyl)-1-oxoethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-bromo-2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate Traditional Name: 5-bromo-2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H25BrN3O3S+ MolecularWeight: 467.3998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)Br)NC(=O)C[NH+]3CCN(CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)Br)NC(=O)C[NH+]3CCN(CC3)C

InChI

InChI=1S/C20H24BrN3O3S/c1-3-27-20(26)17-16(14-7-5-4-6-8-14)18(21)28-19(17)22-15(25)13-24-11-9-23(2)10-12-24/h4-8H,3,9-13H2,1-2H3,(H,22,25)/p+1