ethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate

Systemtic Name: ethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioyl-(3-pyridylmethyl)amino]benzoate CAS Name: 4-[[[[(E)-1-oxo-3-phenylprop-2-enyl]amino]-sulfanylidenemethyl]-(3-pyridinylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate Traditional Name: 4-[[(E)-3-phenylacryloyl]thiocarbamoyl-(3-pyridylmethyl)amino]benzoic acid ethyl ester Formula: C25H23N3O3S MolecularWeight: 445.53342

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N(CC2=CN=CC=C2)C(=S)NC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N(CC2=CN=CC=C2)C(=S)NC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C25H23N3O3S/c1-2-31-24(30)21-11-13-22(14-12-21)28(18-20-9-6-16-26-17-20)25(32)27-23(29)15-10-19-7-4-3-5-8-19/h3-17H,2,18H2,1H3,(H,27,29,32)/b15-10+