2-(3-methylimidazol-3-ium-1-yl)ethyl 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester Formula: C15H20N3O2S+ MolecularWeight: 306.4032

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CCOC(=O)C2=C(SC3=C2CCCC3)N

Isomeric SMILES

C[N+]1=CN(C=C1)CCOC(=O)C2=C(SC3=C2CCCC3)N

InChI

InChI=1S/C15H19N3O2S/c1-17-6-7-18(10-17)8-9-20-15(19)13-11-4-2-3-5-12(11)21-14(13)16/h6-7,10H,2-5,8-9H2,1H3,(H-,16,19)/p+1