[2-[[(6S)-3-aminocarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[[(6S)-3-aminocarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-keto-ethyl] ester Formula: C18H19N3O5S MolecularWeight: 389.42556

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C18H19N3O5S/c1-10-5-6-11-13(8-10)27-17(15(11)16(19)23)20-14(22)9-26-18(24)12-4-2-3-7-21(12)25/h2-4,7,10H,5-6,8-9H2,1H3,(H2,19,23)(H,20,22)/t10-/m0/s1