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

Systemtic Name: N-[(3-chloranyl-4-pyrrolidin-1-yl-phenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide Openeye Name: N-[(3-chloro-4-pyrrolidin-1-yl-phenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide CAS Name: N-[[3-chloro-4-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]-4-ethoxy-3-nitrobenzamide IUPAC Name: N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide Traditional Name: N-[(3-chloro-4-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=CC(=C(C=C2)N3CCCC3)Cl)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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