methyl 2-[(4-nitrophenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-nitrophenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(4-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-nitrobenzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H17N3O5S2 MolecularWeight: 419.47468

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O5S2/c1-26-17(23)14-12-4-2-3-5-13(12)28-16(14)20-18(27)19-15(22)10-6-8-11(9-7-10)21(24)25/h6-9H,2-5H2,1H3,(H2,19,20,22,27)