2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate Openeye Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylate IUPAC Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethoxyphenyl)-3-thenoate Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CSC(=C2C(=O)[O-])NC(=O)C[NH+]3CCCCCC3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CSC(=C2C(=O)[O-])NC(=O)C[NH+]3CCCCCC3)OC

InChI

InChI=1S/C21H26N2O5S/c1-27-16-8-7-14(11-17(16)28-2)15-13-29-20(19(15)21(25)26)22-18(24)12-23-9-5-3-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,22,24)(H,25,26)