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

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(16-10-6-5-7-11-16)15-27-20(19)22-18(24)14-23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,24)/p+1