3-(azepan-1-yl)-1-(4-butylphenyl)-4-(4-methylphenyl)sulfanyl-pyrrole-2,5-dione

Systemtic Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-(4-methylphenyl)sulfanyl-pyrrole-2,5-dione Openeye Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-(p-tolylsulfanyl)pyrrole-2,5-dione CAS Name: 3-(1-azepanyl)-1-(4-butylphenyl)-4-[(4-methylphenyl)thio]pyrrole-2,5-dione IUPAC Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione Traditional Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-(p-tolylthio)-3-pyrroline-2,5-quinone Formula: C27H32N2O2S MolecularWeight: 448.62018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=C(C=C3)C)N4CCCCCC4

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=C(C=C3)C)N4CCCCCC4

InChI

InChI=1S/C27H32N2O2S/c1-3-4-9-21-12-14-22(15-13-21)29-26(30)24(28-18-7-5-6-8-19-28)25(27(29)31)32-23-16-10-20(2)11-17-23/h10-17H,3-9,18-19H2,1-2H3