diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate

C17H18F3NO5S — CID 41190946

IUPACdiethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C17H18F3NO5S/c1-3-25-15(23)14(16(24)26-4-2)21-13(22)10-7-11-5-8-12(9-6-11)27-17(18,19)20/h5-10,14H,3-4H2,1-2H3,(H,21,22)/b10-7+
InChIKeyBBLZWQMIYPPVFM-JXMROGBWSA-N
MW405.39 g/mol
LogP2.92
Rot. Bonds8

About diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate

diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate (PubChem CID 41190946) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
PubChem CID41190946
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Namediethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C17H18F3NO5S/c1-3-25-15(23)14(16(24)26-4-2)21-13(22)10-7-11-5-8-12(9-6-11)27-17(18,19)20/h5-10,14H,3-4H2,1-2H3,(H,21,22)/b10-7+
InChIKeyBBLZWQMIYPPVFM-JXMROGBWSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026389
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 76870802
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55531534
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate (CID 41190946) is diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate is CCOC(=O)C(NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate?
The InChIKey is BBLZWQMIYPPVFM-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-3-25-15(23)14(16(24)26-4-2)21-13(22)10-7-11-5-8-12(9-6-11)27-17(18,19)20/h5-10,14H,3-4H2,1-2H3,(H,21,22)/b10-7+.
What are the key properties of diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate?
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate has a molecular weight of 405.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate is sourced from PubChem (CID 41190946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).