ethyl 2-acetamido-6-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-oxidanyl-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-acetamido-6-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-oxidanyl-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-acetamido-6-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-hydroxy-benzothiophene-3-carboxylate CAS Name: 2-acetamido-6-[(4-ethyl-1-piperazin-4-iumyl)methyl]-7-hydroxy-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-acetamido-6-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-hydroxy-1-benzothiophene-3-carboxylate Traditional Name: 2-acetamido-6-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-hydroxy-benzothiophene-3-carboxylic acid ethyl ester Formula: C20H28N3O4S+ MolecularWeight: 406.51902

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CC2=C(C3=C(C=C2)C(=C(S3)NC(=O)C)C(=O)OCC)O

Isomeric SMILES

CC[NH+]1CCN(CC1)CC2=C(C3=C(C=C2)C(=C(S3)NC(=O)C)C(=O)OCC)O

InChI

InChI=1S/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-14-6-7-15-16(20(26)27-5-2)19(21-13(3)24)28-18(15)17(14)25/h6-7,25H,4-5,8-12H2,1-3H3,(H,21,24)/p+1