dimethyl 5-[[4-bromanyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 5-[[4-bromanyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-[[4-bromo-1-(p-tolylmethyl)pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[[[4-bromo-1-[(4-methylphenyl)methyl]-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[[4-bromo-1-(4-methylbenzyl)pyrazol-3-yl]thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C21H21BrN4O4S2 MolecularWeight: 537.44984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C=C(C(=N2)NC(=S)NC3=C(C(=C(S3)C(=O)OC)C)C(=O)OC)Br

Isomeric SMILES

CC1=CC=C(C=C1)CN2C=C(C(=N2)NC(=S)NC3=C(C(=C(S3)C(=O)OC)C)C(=O)OC)Br

InChI

InChI=1S/C21H21BrN4O4S2/c1-11-5-7-13(8-6-11)9-26-10-14(22)17(25-26)23-21(31)24-18-15(19(27)29-3)12(2)16(32-18)20(28)30-4/h5-8,10H,9H2,1-4H3,(H2,23,24,25,31)