ethyl (3S)-1-[(2-benzamido-4,5-dimethyl-thiophen-3-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2-benzamido-4,5-dimethyl-thiophen-3-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(2-benzamido-4,5-dimethyl-3-thienyl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2-benzamido-4,5-dimethyl-3-thiophenyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2-benzamido-4,5-dimethylthiophen-3-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(2-benzamido-4,5-dimethyl-3-thienyl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=C(SC(=C2C)C)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=C(SC(=C2C)C)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H28N2O3S/c1-4-27-22(26)18-11-8-12-24(13-18)14-19-15(2)16(3)28-21(19)23-20(25)17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,23,25)/p+1/t18-/m0/s1