ethyl 2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C23H26N4O5S2 MolecularWeight: 502.60634

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C23H26N4O5S2/c1-2-32-22(29)19-15-7-3-4-8-18(15)34-21(19)25-23(33)24-20(28)14-9-10-16(17(13-14)27(30)31)26-11-5-6-12-26/h9-10,13H,2-8,11-12H2,1H3,(H2,24,25,28,33)