methyl 6-(azocan-1-ium-1-ylmethyl)-3-(thiophen-2-ylcarbonylamino)thieno[2,3-b]pyridine-2-carboxylate

Systemtic Name: methyl 6-(azocan-1-ium-1-ylmethyl)-3-(thiophen-2-ylcarbonylamino)thieno[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 6-(azocan-1-ium-1-ylmethyl)-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate CAS Name: 6-(1-azocan-1-iumylmethyl)-3-[[oxo(thiophen-2-yl)methyl]amino]-2-thieno[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 6-(azocan-1-ium-1-ylmethyl)-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate Traditional Name: 6-(azocan-1-ium-1-ylmethyl)-3-(2-thenoylamino)thieno[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C22H26N3O3S2+ MolecularWeight: 444.59014

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)N=C(C=C2)C[NH+]3CCCCCCC3)NC(=O)C4=CC=CS4

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)N=C(C=C2)C[NH+]3CCCCCCC3)NC(=O)C4=CC=CS4

InChI

InChI=1S/C22H25N3O3S2/c1-28-22(27)19-18(24-20(26)17-8-7-13-29-17)16-10-9-15(23-21(16)30-19)14-25-11-5-3-2-4-6-12-25/h7-10,13H,2-6,11-12,14H2,1H3,(H,24,26)/p+1