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

Systemtic Name: ethyl 3-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-phenyl-thiophene-2-carboxylate Openeye Name: ethyl 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-phenyl-thiophene-2-carboxylate CAS Name: 3-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-5-phenyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate Traditional Name: 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-phenyl-thiophene-2-carboxylic acid ethyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C[NH+]3CCCCCC3

InChI

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