1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-2-ethylsulfanyl-4-naphthalen-1-yl-pyrrole-3-carboxylic acid

Systemtic Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-2-ethylsulfanyl-4-naphthalen-1-yl-pyrrole-3-carboxylic acid Openeye Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-2-ethylsulfanyl-4-(1-naphthyl)pyrrole-3-carboxylic acid CAS Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)-4-imidazolyl]methyl]-2-(ethylthio)-4-(1-naphthalenyl)-3-pyrrolecarboxylic acid IUPAC Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-2-ethylsulfanyl-4-naphthalen-1-ylpyrrole-3-carboxylic acid Traditional Name: 2-(ethylthio)-4-(1-naphthyl)-1-[(3-piperonylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid Formula: C29H25N3O4S MolecularWeight: 511.5915

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C(=CN1CC2=CN=CN2CC3=CC4=C(C=C3)OCO4)C5=CC=CC6=CC=CC=C65)C(=O)O

Isomeric SMILES

CCSC1=C(C(=CN1CC2=CN=CN2CC3=CC4=C(C=C3)OCO4)C5=CC=CC6=CC=CC=C65)C(=O)O

InChI

InChI=1S/C29H25N3O4S/c1-2-37-28-27(29(33)34)24(23-9-5-7-20-6-3-4-8-22(20)23)16-31(28)15-21-13-30-17-32(21)14-19-10-11-25-26(12-19)36-18-35-25/h3-13,16-17H,2,14-15,18H2,1H3,(H,33,34)