ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-chloranyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-chloranyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-chloro-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-5-chloro-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-chloro-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-chloro-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H26ClN2O3S+ MolecularWeight: 421.96074

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25ClN2O3S/c1-2-27-21(26)18-17(15-10-6-5-7-11-15)19(22)28-20(18)23-16(25)14-24-12-8-3-4-9-13-24/h5-7,10-11H,2-4,8-9,12-14H2,1H3,(H,23,25)/p+1