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

Systemtic Name: methyl 2-[(2-methyl-3-nitro-phenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(2-methyl-3-nitro-phenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(2-methyl-3-nitroanilino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(2-methyl-3-nitrophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2-methyl-3-nitro-phenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H19N3O4S2 MolecularWeight: 405.49116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C18H19N3O4S2/c1-10-12(7-5-8-13(10)21(23)24)19-18(26)20-16-15(17(22)25-2)11-6-3-4-9-14(11)27-16/h5,7-8H,3-4,6,9H2,1-2H3,(H2,19,20,26)