methyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(heptylamino)-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-(heptylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C21H28N2O2S2 MolecularWeight: 404.58922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCNC(=S)NC1=C(C(=C(S1)C)C2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CCCCCCCNC(=S)NC1=C(C(=C(S1)C)C2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C21H28N2O2S2/c1-4-5-6-7-11-14-22-21(26)23-19-18(20(24)25-3)17(15(2)27-19)16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14H2,1-3H3,(H2,22,23,26)