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

Systemtic Name: sodium 2-[(2-imidazol-1-ylphenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate Openeye Name: sodium 2-[(2-imidazol-1-ylphenyl)methyl]-6,7-dihydrobenzothiophene-5-carboxylate dihydrate CAS Name: sodium 2-[[2-(1-imidazolyl)phenyl]methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate IUPAC Name: sodium 2-[(2-imidazol-1-ylphenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylate dihydrate Traditional Name: sodium 2-(2-imidazol-1-ylbenzyl)-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)CC3=CC=CC=C3N4C=CN=C4.O.O.[Na+]

Isomeric SMILES

C1CC2=C(C=C1C(=O)[O-])C=C(S2)CC3=CC=CC=C3N4C=CN=C4.O.O.[Na+]

InChI

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