methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C20H25N2O3S+ MolecularWeight: 373.4891

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H24N2O3S/c1-25-20(24)18-16(15-9-5-4-6-10-15)14-26-19(18)21-17(23)13-22-11-7-2-3-8-12-22/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,21,23)/p+1