ethyl 3-cyano-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

Systemtic Name: ethyl 3-cyano-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate Openeye Name: ethyl 3-cyano-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate CAS Name: 3-cyano-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 3-cyano-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate Traditional Name: 3-cyano-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester Formula: C23H28N5O3S+ MolecularWeight: 454.56512

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C23H27N5O3S/c1-2-31-23(30)28-9-8-18-19(14-24)22(32-20(18)15-28)25-21(29)16-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h3-7H,2,8-13,15-16H2,1H3,(H,25,29)/p+1