methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H27N2O3S+ MolecularWeight: 351.48358

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C18H26N2O3S/c1-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-2-3-7-11-20/h2-12H2,1H3,(H,19,21)/p+1