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

Systemtic Name: methyl 2-[(3,5-dinitrophenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(3,5-dinitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(3,5-dinitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3,5-dinitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3,5-dinitrobenzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H16N4O7S2 MolecularWeight: 464.47224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16N4O7S2/c1-29-17(24)14-12-4-2-3-5-13(12)31-16(14)20-18(30)19-15(23)9-6-10(21(25)26)8-11(7-9)22(27)28/h6-8H,2-5H2,1H3,(H2,19,20,23,30)