methyl 2-[(4,6-dimethylpyridin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[(4,6-dimethylpyridin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[(4,6-dimethyl-2-pyridyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(4,6-dimethyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[(4,6-dimethylpyridin-2-yl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4,6-dimethyl-2-pyridyl)thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=NC(=C1)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C

InChI

InChI=1S/C21H21N3O2S2/c1-13-9-14(2)22-18(10-13)23-21(27)24-19-17(20(25)26-3)12-16(28-19)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H2,22,23,24,27)