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

Systemtic Name: ethyl 2-[(2-nitrophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C18H19N3O4S2 MolecularWeight: 405.49116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N3O4S2/c1-2-25-17(22)15-11-7-3-6-10-14(11)27-16(15)20-18(26)19-12-8-4-5-9-13(12)21(23)24/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,20,26)