sodium 2-[imidazol-1-yl(phenyl)methyl]-4,5-dihydro-1-benzothiophene-6-carboxylate trihydrate

Systemtic Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-4,5-dihydro-1-benzothiophene-6-carboxylate trihydrate Openeye Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-4,5-dihydrobenzothiophene-6-carboxylate trihydrate CAS Name: sodium 2-[1-imidazolyl(phenyl)methyl]-4,5-dihydro-1-benzothiophene-6-carboxylate trihydrate IUPAC Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-4,5-dihydro-1-benzothiophene-6-carboxylate trihydrate Traditional Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-4,5-dihydrobenzothiophene-6-carboxylate trihydrate Formula: C19H21N2NaO5S MolecularWeight: 412.43521

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=C1C(=O)[O-])SC(=C2)C(C3=CC=CC=C3)N4C=CN=C4.O.O.O.[Na+]

Isomeric SMILES

C1CC2=C(C=C1C(=O)[O-])SC(=C2)C(C3=CC=CC=C3)N4C=CN=C4.O.O.O.[Na+]

InChI

InChI=1S/C19H16N2O2S.Na.3H2O/c22-19(23)15-7-6-14-10-17(24-16(14)11-15)18(21-9-8-20-12-21)13-4-2-1-3-5-13;;;;/h1-5,8-12,18H,6-7H2,(H,22,23);;3*1H2/q;+1;;;/p-1