ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-chlorophenyl)-5-methyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-chlorophenyl)-5-methyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-chlorophenyl)-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate Traditional Name: 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4-(4-chlorophenyl)-5-methyl-thiophene-3-carboxylic acid ethyl ester Formula: C23H30ClN2O3S+ MolecularWeight: 450.0139

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29ClN2O3S/c1-3-29-23(28)21-20(17-8-10-18(24)11-9-17)16(2)30-22(21)25-19(27)12-15-26-13-6-4-5-7-14-26/h8-11H,3-7,12-15H2,1-2H3,(H,25,27)/p+1