3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanyl-pyrrole-2-carboxylic acid

Systemtic Name: 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanyl-pyrrole-2-carboxylic acid Openeye Name: 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanyl-pyrrole-2-carboxylic acid CAS Name: 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-(methylthio)-2-pyrrolecarboxylic acid IUPAC Name: 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylic acid Traditional Name: 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-(methylthio)pyrrole-2-carboxylic acid Formula: C18H20N2O2S MolecularWeight: 328.4286

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C(N(C(=C2C#N)SC)C)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C(N(C(=C2C#N)SC)C)C(=O)O

InChI

InChI=1S/C18H20N2O2S/c1-18(2,3)12-8-6-11(7-9-12)14-13(10-19)16(23-5)20(4)15(14)17(21)22/h6-9H,1-5H3,(H,21,22)