S-(4-chlorophenyl) (2S,3S)-2-(4-cyanophenyl)-1-phenethyl-pyrrolidine-3-carbothioate

Systemtic Name: S-(4-chlorophenyl) (2S,3S)-2-(4-cyanophenyl)-1-phenethyl-pyrrolidine-3-carbothioate Openeye Name: S-(4-chlorophenyl) (2S,3S)-2-(4-cyanophenyl)-1-phenethyl-pyrrolidine-3-carbothioate CAS Name: (2S,3S)-2-(4-cyanophenyl)-1-phenethyl-3-pyrrolidinecarbothioic acid S-(4-chlorophenyl) ester IUPAC Name: S-(4-chlorophenyl) (2S,3S)-2-(4-cyanophenyl)-1-phenethylpyrrolidine-3-carbothioate Traditional Name: (2S,3S)-2-(4-cyanophenyl)-1-phenethyl-pyrrolidine-3-carbothioic acid S-(4-chlorophenyl) ester Formula: C26H23ClN2OS MolecularWeight: 446.99162

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C1C(=O)SC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)C#N)CCC4=CC=CC=C4

Isomeric SMILES

C1CN([C@@H]([C@H]1C(=O)SC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)C#N)CCC4=CC=CC=C4

InChI

InChI=1S/C26H23ClN2OS/c27-22-10-12-23(13-11-22)31-26(30)24-15-17-29(16-14-19-4-2-1-3-5-19)25(24)21-8-6-20(18-28)7-9-21/h1-13,24-25H,14-17H2/t24-,25+/m0/s1