ethyl 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate CAS Name: 4-[[[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate Traditional Name: 4-[[3,5-dimethyl-1-(3-phenoxybenzyl)pyrazol-4-yl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C28H28N4O3S MolecularWeight: 500.61192

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N=C2C)CC3=CC(=CC=C3)OC4=CC=CC=C4)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N=C2C)CC3=CC(=CC=C3)OC4=CC=CC=C4)C

InChI

InChI=1S/C28H28N4O3S/c1-4-34-27(33)22-13-15-23(16-14-22)29-28(36)30-26-19(2)31-32(20(26)3)18-21-9-8-12-25(17-21)35-24-10-6-5-7-11-24/h5-17H,4,18H2,1-3H3,(H2,29,30,36)