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

Systemtic Name: methyl 2-[2-(4-bromanylpyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[2-(4-bromo-1-pyrazolyl)ethylamino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-(4-bromopyrazol-1-yl)ethylthiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H21BrN4O2S2 MolecularWeight: 457.40824

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCN3C=C(C=N3)Br

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCN3C=C(C=N3)Br

InChI

InChI=1S/C17H21BrN4O2S2/c1-10-3-4-12-13(7-10)26-15(14(12)16(23)24-2)21-17(25)19-5-6-22-9-11(18)8-20-22/h8-10H,3-7H2,1-2H3,(H2,19,21,25)