ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate

C17H17F3N2O4S — CID 3701516

IUPACethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)CSC(Nc1ccccc1C(F)(F)F)=C(C#N)C(=O)OCC
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3
InChIKeyJKXBZCRFARDOEK-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.71
Rot. Bonds8

About ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate

ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 3701516) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID3701516
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Nameethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)CSC(Nc1ccccc1C(F)(F)F)=C(C#N)C(=O)OCC
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3
InChIKeyJKXBZCRFARDOEK-UHFFFAOYSA-N
XLogP3.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 2741422
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
Ethyl 2-cyano-4,4,4-trifluoro-3-(p-tolylamino)but-2-enoate
CID 134811599
Ethyl 2-cyano-4,4,4-trifluoro-3-(o-tolylamino)but-2-enoate
CID 134811611
Ethyl 2-cyano-4,4,4-trifluoro-((3-(trifluoromethyl)phenyl)amino)but-2-enoate
CID 134811689
Ethyl 2-cyano-4,4,4-trifluoro-3-((2-(trifluoromethyl)phenyl)amino)but-2-enoate
CID 134811690
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
ethyl (E)-3-anilino-2-cyano-3-methylsulfanylprop-2-enoate
CID 6034795
methyl (2E)-2-cyano-3-methylthio-3-(phenylamino)prop-2-enoate
CID 21767440
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid methyl ester
CID 5377894
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid ethyl ester
CID 5378272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate (CID 3701516) is ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)CSC(Nc1ccccc1C(F)(F)F)=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is JKXBZCRFARDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 402.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 3701516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).