methyl 2-[(5-bromanylpyridin-2-yl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(5-bromanylpyridin-2-yl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(5-bromo-2-pyridyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(5-bromo-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(5-bromopyridin-2-yl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(5-bromo-2-pyridyl)thiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H18BrN3O2S2 MolecularWeight: 440.37772

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=NC=C(C=C3)Br

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=NC=C(C=C3)Br

InChI

InChI=1S/C17H18BrN3O2S2/c1-9-3-5-11-12(7-9)25-15(14(11)16(22)23-2)21-17(24)20-13-6-4-10(18)8-19-13/h4,6,8-9H,3,5,7H2,1-2H3,(H2,19,20,21,24)