N-[(2-methylquinolin-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(2-methylquinolin-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(2-methyl-5-quinolyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[(2-methyl-5-quinolinyl)amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(2-methylquinolin-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(2-methyl-5-quinolyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C22H21N5O3S MolecularWeight: 435.49884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=C1)C(=CC=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=NC2=C(C=C1)C(=CC=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O3S/c1-14-7-9-16-17(23-14)5-4-6-18(16)24-22(31)25-21(28)15-8-10-19(20(13-15)27(29)30)26-11-2-3-12-26/h4-10,13H,2-3,11-12H2,1H3,(H2,24,25,28,31)