N-[(3-chloranyl-2-pyrrolidin-1-yl-phenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide

Systemtic Name: N-[(3-chloranyl-2-pyrrolidin-1-yl-phenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide Openeye Name: N-[(3-chloro-2-pyrrolidin-1-yl-phenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide CAS Name: N-[[3-chloro-2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]-4-ethoxy-3-nitrobenzamide IUPAC Name: N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide Traditional Name: N-[(3-chloro-2-pyrrolidino-phenyl)thiocarbamoyl]-4-ethoxy-3-nitro-benzamide Formula: C20H21ClN4O4S MolecularWeight: 448.92314

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C(=CC=C2)Cl)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C(=CC=C2)Cl)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H21ClN4O4S/c1-2-29-17-9-8-13(12-16(17)25(27)28)19(26)23-20(30)22-15-7-5-6-14(21)18(15)24-10-3-4-11-24/h5-9,12H,2-4,10-11H2,1H3,(H2,22,23,26,30)