sodium 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate

Systemtic Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate Openeye Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydrobenzothiophene-5-carboxylate dihydrate CAS Name: sodium 2-[1-imidazolyl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate IUPAC Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate Traditional Name: sodium 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydrobenzothiophene-5-carboxylate dihydrate Formula: C19H19N2NaO4S MolecularWeight: 394.41993

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=C1C(=O)[O-])C=C(S2)C(C3=CC=CC=C3)N4C=CN=C4.O.O.[Na+]

Isomeric SMILES

C1CC2=C(C=C1C(=O)[O-])C=C(S2)C(C3=CC=CC=C3)N4C=CN=C4.O.O.[Na+]

InChI

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