ethyl 2-(heptan-2-ylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-(heptan-2-ylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-(1-methylhexylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(heptan-2-ylamino)-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(heptan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate Traditional Name: 2-(1-methylhexylthiocarbamoylamino)-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H28N2O2S2 MolecularWeight: 404.58922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=S)NC1=C(C=C(S1)C2=CC=CC=C2)C(=O)OCC

Isomeric SMILES

CCCCCC(C)NC(=S)NC1=C(C=C(S1)C2=CC=CC=C2)C(=O)OCC

InChI

InChI=1S/C21H28N2O2S2/c1-4-6-8-11-15(3)22-21(26)23-19-17(20(24)25-5-2)14-18(27-19)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3,(H2,22,23,26)