ethanedioic acid; 2-ethylsulfanyl-5-oxidanylidene-4,4-diphenyl-1-(3-piperidin-1-ylpropyl)pyrrole-3-carbonitrile

Systemtic Name: ethanedioic acid; 2-ethylsulfanyl-5-oxidanylidene-4,4-diphenyl-1-(3-piperidin-1-ylpropyl)pyrrole-3-carbonitrile Openeye Name: 2-ethylsulfanyl-5-oxo-4,4-diphenyl-1-[3-(1-piperidyl)propyl]pyrrole-3-carbonitrile; oxalic acid CAS Name: 2-(ethylthio)-5-oxo-4,4-diphenyl-1-[3-(1-piperidinyl)propyl]-3-pyrrolecarbonitrile; oxalic acid IUPAC Name: 2-ethylsulfanyl-5-oxo-4,4-diphenyl-1-(3-piperidin-1-ylpropyl)pyrrole-3-carbonitrile; oxalic acid Traditional Name: 2-(ethylthio)-5-keto-4,4-diphenyl-1-(3-piperidinopropyl)-2-pyrroline-3-carbonitrile; oxalic acid Formula: C29H33N3O5S MolecularWeight: 535.65442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C(C(=O)N1CCCN2CCCCC2)(C3=CC=CC=C3)C4=CC=CC=C4)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

CCSC1=C(C(C(=O)N1CCCN2CCCCC2)(C3=CC=CC=C3)C4=CC=CC=C4)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C27H31N3OS.C2H2O4/c1-2-32-25-24(21-28)27(22-13-6-3-7-14-22,23-15-8-4-9-16-23)26(31)30(25)20-12-19-29-17-10-5-11-18-29;3-1(4)2(5)6/h3-4,6-9,13-16H,2,5,10-12,17-20H2,1H3;(H,3,4)(H,5,6)