methyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[oxo-[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C23H29N2O3S+ MolecularWeight: 413.55296

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C23H28N2O3S/c1-28-23(27)20-18-7-3-4-8-19(18)29-22(20)24-21(26)17-11-9-16(10-12-17)15-25-13-5-2-6-14-25/h9-12H,2-8,13-15H2,1H3,(H,24,26)/p+1