methyl 3-[(3-methylphenyl)carbonylamino]-6-(piperidin-1-ium-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

Systemtic Name: methyl 3-[(3-methylphenyl)carbonylamino]-6-(piperidin-1-ium-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 3-[(3-methylbenzoyl)amino]-6-(piperidin-1-ium-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate CAS Name: 3-[[(3-methylphenyl)-oxomethyl]amino]-6-(1-piperidin-1-iumylmethyl)-2-thieno[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 3-[(3-methylbenzoyl)amino]-6-(piperidin-1-ium-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate Traditional Name: 3-(m-toluoylamino)-6-(piperidin-1-ium-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C23H26N3O3S+ MolecularWeight: 424.53584

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=C(SC3=C2C=CC(=N3)C[NH+]4CCCCC4)C(=O)OC

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=C(SC3=C2C=CC(=N3)C[NH+]4CCCCC4)C(=O)OC

InChI

InChI=1S/C23H25N3O3S/c1-15-7-6-8-16(13-15)21(27)25-19-18-10-9-17(14-26-11-4-3-5-12-26)24-22(18)30-20(19)23(28)29-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,25,27)/p+1