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

Systemtic Name: ethyl (6S)-2-[2-(azepan-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6S)-2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6S)-2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H31N2O3S+ MolecularWeight: 379.53674

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H30N2O3S/c1-3-25-20(24)18-15-9-8-14(2)12-16(15)26-19(18)21-17(23)13-22-10-6-4-5-7-11-22/h14H,3-13H2,1-2H3,(H,21,23)/p+1/t14-/m0/s1