ethyl 2-[(4-ethoxy-2-nitro-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-ethoxy-2-nitro-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(4-ethoxy-2-nitro-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(4-ethoxy-2-nitroanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-ethoxy-2-nitrophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-ethoxy-2-nitro-phenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C21H25N3O5S2 MolecularWeight: 463.5703

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC(=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O5S2/c1-3-28-13-10-11-15(16(12-13)24(26)27)22-21(30)23-19-18(20(25)29-4-2)14-8-6-5-7-9-17(14)31-19/h10-12H,3-9H2,1-2H3,(H2,22,23,30)