methyl 2-[(4-bromanyl-1-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-bromanyl-1-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-bromo-1-ethyl-pyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(4-bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-bromo-1-ethyl-pyrazole-3-carbonyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H19BrN4O3S2 MolecularWeight: 471.39176

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=N1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

Isomeric SMILES

CCN1C=C(C(=N1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Br

InChI

InChI=1S/C17H19BrN4O3S2/c1-3-22-8-10(18)13(21-22)14(23)19-17(26)20-15-12(16(24)25-2)9-6-4-5-7-11(9)27-15/h8H,3-7H2,1-2H3,(H2,19,20,23,26)