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

Systemtic Name: methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-chloranyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C20H24ClN2O3S+ MolecularWeight: 407.93416

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O3S/c1-26-20(25)17-16(14-9-5-4-6-10-14)18(21)27-19(17)22-15(24)13-23-11-7-2-3-8-12-23/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,22,24)/p+1