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

Systemtic Name: methyl (6S)-6-methyl-2-[2-(4-propylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-6-methyl-2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-6-methyl-2-[[1-oxo-2-(4-propyl-1-pyridin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6S)-6-methyl-2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-6-methyl-2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC

Isomeric SMILES

CCCC1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)OC

InChI

InChI=1S/C21H26N2O3S/c1-4-5-15-8-10-23(11-9-15)13-18(24)22-20-19(21(25)26-3)16-7-6-14(2)12-17(16)27-20/h8-11,14H,4-7,12-13H2,1-3H3/p+1/t14-/m0/s1