propan-2-yl 5-aminocarbonyl-2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-methyl-thiophene-3-carboxylate

Systemtic Name: propan-2-yl 5-aminocarbonyl-2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-methyl-thiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-carbamoyl-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-5-carbamoyl-4-methyl-3-thiophenecarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid isopropyl ester Formula: C18H28N3O4S+ MolecularWeight: 382.49762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC(C)C)NC(=O)C[NH+]2CCCCCC2)C(=O)N

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC(C)C)NC(=O)C[NH+]2CCCCCC2)C(=O)N

InChI

InChI=1S/C18H27N3O4S/c1-11(2)25-18(24)14-12(3)15(16(19)23)26-17(14)20-13(22)10-21-8-6-4-5-7-9-21/h11H,4-10H2,1-3H3,(H2,19,23)(H,20,22)/p+1