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

Systemtic Name: methyl 2-[[(4-bromanyl-1,5-dimethyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[(4-bromo-1,5-dimethyl-pyrazole-3-carbonyl)amino]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(4-bromo-1,5-dimethyl-3-pyrazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[(4-bromo-1,5-dimethyl-pyrazole-3-carbonyl)amino]thiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H22BrN5O3S2 MolecularWeight: 500.43298

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=NN(C(=C3Br)C)C

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=NN(C(=C3Br)C)C

InChI

InChI=1S/C18H22BrN5O3S2/c1-8-5-6-10-11(7-8)29-16(12(10)17(26)27-4)20-18(28)22-21-15(25)14-13(19)9(2)24(3)23-14/h8H,5-7H2,1-4H3,(H,21,25)(H2,20,22,28)