methyl 2-(3-ethylpent-1-yn-3-ylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-(3-ethylpent-1-yn-3-ylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-(1,1-diethylprop-2-ynylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 2-[[(3-ethylpent-1-yn-3-ylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-(3-ethylpent-1-yn-3-ylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(1,1-diethylprop-2-ynylthiocarbamoylamino)thiophene-3-carboxylic acid methyl ester Formula: C21H24N2O2S2 MolecularWeight: 400.55746

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#C)NC(=S)NC1=C(C=C(S1)CC2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CCC(CC)(C#C)NC(=S)NC1=C(C=C(S1)CC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C21H24N2O2S2/c1-5-21(6-2,7-3)23-20(26)22-18-17(19(24)25-4)14-16(27-18)13-15-11-9-8-10-12-15/h1,8-12,14H,6-7,13H2,2-4H3,(H2,22,23,26)