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

Systemtic Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-keto-ethyl] ester Formula: C18H17N3O4S MolecularWeight: 371.41028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O4S/c1-11-2-3-13-14(9-19)17(26-15(13)8-11)20-16(22)10-25-18(23)12-4-6-21(24)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22)/t11-/m0/s1