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

Systemtic Name: ethyl (6S)-2-[3-(azepan-1-ium-1-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6S)-2-[3-(azepan-1-ium-1-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6S)-2-[3-(azepan-1-ium-1-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[3-(azepan-1-ium-1-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H33N2O3S+ MolecularWeight: 393.56332

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H32N2O3S/c1-3-26-21(25)19-16-9-8-15(2)14-17(16)27-20(19)22-18(24)10-13-23-11-6-4-5-7-12-23/h15H,3-14H2,1-2H3,(H,22,24)/p+1/t15-/m0/s1