methyl 2-[(5-nitropyridin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(5-nitropyridin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(5-nitro-2-pyridyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(5-nitro-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(5-nitropyridin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(5-nitro-2-pyridyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C16H16N4O4S2 MolecularWeight: 392.45264

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=NC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=NC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H16N4O4S2/c1-24-15(21)13-10-4-2-3-5-11(10)26-14(13)19-16(25)18-12-7-6-9(8-17-12)20(22)23/h6-8H,2-5H2,1H3,(H2,17,18,19,25)