N-[(4-chloranyl-2,5-dimethoxy-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(4-chloranyl-2,5-dimethoxy-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(4-chloro-2,5-dimethoxy-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(4-chloro-2,5-dimethoxyanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(4-chloro-2,5-dimethoxy-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C20H21ClN4O5S MolecularWeight: 464.92254

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])OC)Cl

Isomeric SMILES

COC1=CC(=C(C=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])OC)Cl

InChI

InChI=1S/C20H21ClN4O5S/c1-29-17-11-14(18(30-2)10-13(17)21)22-20(31)23-19(26)12-5-6-15(16(9-12)25(27)28)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,22,23,26,31)