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

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

Click to see the large picture

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)14-10-6-2-5-9-13(10)26-15(14)19-17(25)18-11-7-3-4-8-12(11)20(22)23/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,25)