1-[(4-ethenylphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

Systemtic Name: 1-[(4-ethenylphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid Openeye Name: 2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]-1-[(4-vinylphenyl)methyl]pyrrole-3-carboxylic acid CAS Name: 1-[(4-ethenylphenyl)methyl]-2,5-dimethyl-4-[[[4-(methylthio)phenyl]methylamino]methyl]-3-pyrrolecarboxylic acid IUPAC Name: 1-[(4-ethenylphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid Traditional Name: 2,5-dimethyl-4-[[[4-(methylthio)benzyl]amino]methyl]-1-(4-vinylbenzyl)pyrrole-3-carboxylic acid Formula: C25H28N2O2S MolecularWeight: 420.56702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(N1CC2=CC=C(C=C2)C=C)C)C(=O)O)CNCC3=CC=C(C=C3)SC

Isomeric SMILES

CC1=C(C(=C(N1CC2=CC=C(C=C2)C=C)C)C(=O)O)CNCC3=CC=C(C=C3)SC

InChI

InChI=1S/C25H28N2O2S/c1-5-19-6-8-21(9-7-19)16-27-17(2)23(24(18(27)3)25(28)29)15-26-14-20-10-12-22(30-4)13-11-20/h5-13,26H,1,14-16H2,2-4H3,(H,28,29)