methyl (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-methylsulfanyl-prop-2-enoate

Systemtic Name: methyl (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-methylsulfanyl-prop-2-enoate Openeye Name: methyl (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-methylsulfanyl-prop-2-enoate CAS Name: (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-(methylthio)-2-propenoic acid methyl ester IUPAC Name: methyl (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-methylsulfanylprop-2-enoate Traditional Name: (E)-2-cyano-3-[[dibutoxyphosphoryl(phenyl)methyl]amino]-3-(methylthio)acrylic acid methyl ester Formula: C21H31N2O5PS MolecularWeight: 454.520001

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOP(=O)(C(C1=CC=CC=C1)NC(=C(C#N)C(=O)OC)SC)OCCCC

Isomeric SMILES

CCCCOP(=O)(C(C1=CC=CC=C1)N/C(=C(/C#N)\C(=O)OC)/SC)OCCCC

InChI

InChI=1S/C21H31N2O5PS/c1-5-7-14-27-29(25,28-15-8-6-2)19(17-12-10-9-11-13-17)23-20(30-4)18(16-22)21(24)26-3/h9-13,19,23H,5-8,14-15H2,1-4H3/b20-18+