ethyl 4-(3,4-dimethylphenyl)-2-(pentanoylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 4-(3,4-dimethylphenyl)-2-(pentanoylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 4-(3,4-dimethylphenyl)-2-(pentanoylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 4-(3,4-dimethylphenyl)-2-[[(1-oxopentylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(3,4-dimethylphenyl)-2-(pentanoylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 4-(3,4-dimethylphenyl)-2-(valerylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC(=S)NC1=C(C(=CS1)C2=CC(=C(C=C2)C)C)C(=O)OCC

Isomeric SMILES

CCCCC(=O)NC(=S)NC1=C(C(=CS1)C2=CC(=C(C=C2)C)C)C(=O)OCC

InChI

InChI=1S/C21H26N2O3S2/c1-5-7-8-17(24)22-21(27)23-19-18(20(25)26-6-2)16(12-28-19)15-10-9-13(3)14(4)11-15/h9-12H,5-8H2,1-4H3,(H2,22,23,24,27)