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

Systemtic Name: methyl 2-[(4-ethoxy-2-nitro-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C20H23N3O5S2 MolecularWeight: 449.54372

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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)OC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O5S2/c1-3-28-12-9-10-14(15(11-12)23(25)26)21-20(29)22-18-17(19(24)27-2)13-7-5-4-6-8-16(13)30-18/h9-11H,3-8H2,1-2H3,(H2,21,22,29)