ethyl 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-5-propan-2-yl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-5-propan-2-yl-thiophene-3-carboxylate Openeye Name: ethyl 5-isopropyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-5-propan-2-yl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate Traditional Name: 5-isopropyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C(C)C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3

InChI

InChI=1S/C22H29N3O3S/c1-4-28-22(27)18-14-19(16(2)3)29-21(18)23-20(26)15-24-10-12-25(13-11-24)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,23,26)/p+1