tert-butyl 3-[4-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-oxidanylidene-propyl)phenoxy]pyrrolidine-1-carboxylate

Systemtic Name: tert-butyl 3-[4-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-oxidanylidene-propyl)phenoxy]pyrrolidine-1-carboxylate Openeye Name: tert-butyl 3-[4-[2-(5-cyanobenzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-oxo-propyl)phenoxy]pyrrolidine-1-carboxylate CAS Name: 3-[4-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-oxopropyl)phenoxy]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[4-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-oxopropyl)phenoxy]pyrrolidine-1-carboxylate Traditional Name: 3-[4-[2-(5-cyanobenzothiophen-2-yl)ethyl]-3-(3-ethoxy-3-keto-propyl)phenoxy]pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C31H36N2O5S MolecularWeight: 548.69294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC1=C(C=CC(=C1)OC2CCN(C2)C(=O)OC(C)(C)C)CCC3=CC4=C(S3)C=CC(=C4)C#N

Isomeric SMILES

CCOC(=O)CCC1=C(C=CC(=C1)OC2CCN(C2)C(=O)OC(C)(C)C)CCC3=CC4=C(S3)C=CC(=C4)C#N

InChI

InChI=1S/C31H36N2O5S/c1-5-36-29(34)13-9-23-17-25(37-26-14-15-33(20-26)30(35)38-31(2,3)4)10-7-22(23)8-11-27-18-24-16-21(19-32)6-12-28(24)39-27/h6-7,10,12,16-18,26H,5,8-9,11,13-15,20H2,1-4H3