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

Systemtic Name: methyl 2-[(3-nitrophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(3-nitrophenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(3-nitroanilino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3-nitrophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3-nitrophenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H17N3O4S2 MolecularWeight: 391.46458

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17N3O4S2/c1-24-16(21)14-12-7-2-3-8-13(12)26-15(14)19-17(25)18-10-5-4-6-11(9-10)20(22)23/h4-6,9H,2-3,7-8H2,1H3,(H2,18,19,25)