(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide

Systemtic Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide Openeye Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide CAS Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)-1-pyrrolidinecarbothioamide IUPAC Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide Traditional Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=S)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1C[C@@H](N(C1)C(=S)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C20H21N3O4S/c24-23(25)16-7-5-15(6-8-16)21-20(28)22-10-1-3-17(22)14-4-9-18-19(13-14)27-12-2-11-26-18/h4-9,13,17H,1-3,10-12H2,(H,21,28)/t17-/m1/s1