methyl 2-[[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[[(4-bromo-2,5-dimethyl-3-pyrazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[[(4-bromo-2,5-dimethylpyrazole-3-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)amino]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C20H20BrN5O3S2 MolecularWeight: 522.4385

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1Br)C(=O)NNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C

Isomeric SMILES

CC1=NN(C(=C1Br)C(=O)NNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C

InChI

InChI=1S/C20H20BrN5O3S2/c1-11-15(21)16(26(2)25-11)17(27)23-24-20(30)22-18-14(19(28)29-3)10-13(31-18)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,23,27)(H2,22,24,30)