sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate

Systemtic Name: sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate Openeye Name: sodium 2-(imidazol-1-ylmethyl)-4,5-dihydrobenzothiophene-6-carboxylate CAS Name: sodium 2-(1-imidazolylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate IUPAC Name: sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate Traditional Name: sodium 2-(imidazol-1-ylmethyl)-4,5-dihydrobenzothiophene-6-carboxylate Formula: C13H11N2NaO2S MolecularWeight: 282.29341

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=C1C(=O)[O-])SC(=C2)CN3C=CN=C3.[Na+]

Isomeric SMILES

C1CC2=C(C=C1C(=O)[O-])SC(=C2)CN3C=CN=C3.[Na+]

InChI

InChI=1S/C13H12N2O2S.Na/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15;/h3-6,8H,1-2,7H2,(H,16,17);/q;+1/p-1