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

Systemtic Name: ethyl 2-[3-(4-nitrophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-nitrophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[3-(4-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-nitrophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[3-(4-nitrophenyl)acryloyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5S2/c1-2-29-20(26)18-15-5-3-4-6-16(15)31-19(18)23-21(30)22-17(25)12-9-13-7-10-14(11-8-13)24(27)28/h7-12H,2-6H2,1H3,(H2,22,23,25,30)