ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate

C15H15ClF3NO2S — CID 54165565

IUPACethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)NC(=S)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H15ClF3NO2S/c1-3-22-14(21)6-9(2)20-13(23)8-10-4-5-11(12(16)7-10)15(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,23)
InChIKeyORKFAHAPVSXWNN-UHFFFAOYSA-N
MW365.80 g/mol
LogP4.29
Rot. Bonds5

About ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate

ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate (PubChem CID 54165565) has the molecular formula C15H15ClF3NO2S and a molecular weight of 365.80 g/mol. Its IUPAC name is ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate
PubChem CID54165565
Molecular FormulaC15H15ClF3NO2S
Molecular Weight365.80 g/mol
Exact Mass365.05
IUPAC Nameethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)NC(=S)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H15ClF3NO2S/c1-3-22-14(21)6-9(2)20-13(23)8-10-4-5-11(12(16)7-10)15(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,23)
InChIKeyORKFAHAPVSXWNN-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate?
The IUPAC name of ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate (CID 54165565) is ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate.
What is the SMILES notation for ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate?
The canonical SMILES for ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate is CCOC(=O)C=C(C)NC(=S)Cc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate?
The InChIKey is ORKFAHAPVSXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO2S/c1-3-22-14(21)6-9(2)20-13(23)8-10-4-5-11(12(16)7-10)15(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate?
ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate has a molecular weight of 365.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate is sourced from PubChem (CID 54165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).