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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C(=CN1C(CC2=CC3=C(C=C2)OCO3)C4=CN=CN4)C5=CC=CC6=CC=CC=C65)C(=O)O

Isomeric SMILES

CCSC1=C(C(=CN1C(CC2=CC3=C(C=C2)OCO3)C4=CN=CN4)C5=CC=CC6=CC=CC=C65)C(=O)O

InChI

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