methyl 2-[[3-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[3-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[[3-[(4-bromo-1-pyrazolyl)methyl]anilino]-sulfanylidenemethyl]amino]-5-[dimethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate Traditional Name: 2-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]thiocarbamoylamino]-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid methyl ester Formula: C21H22BrN5O3S2 MolecularWeight: 536.46508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CC=CC(=C2)CN3C=C(C=N3)Br)C(=O)N(C)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CC=CC(=C2)CN3C=C(C=N3)Br)C(=O)N(C)C

InChI

InChI=1S/C21H22BrN5O3S2/c1-12-16(20(29)30-4)18(32-17(12)19(28)26(2)3)25-21(31)24-15-7-5-6-13(8-15)10-27-11-14(22)9-23-27/h5-9,11H,10H2,1-4H3,(H2,24,25,31)