ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate

C14H16F3NO3S — CID 134947012

IUPACethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CCc1cccs1)NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-2-21-12(19)8-6-10(18-13(20)14(15,16)17)5-7-11-4-3-9-22-11/h3-4,6,8-10H,2,5,7H2,1H3,(H,18,20)/b8-6+/t10-/m1/s1
InChIKeyHHHILJAQDGBBMY-QEHWCHDUSA-N
MW335.35 g/mol
LogP2.85
Rot. Bonds7

About ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate

ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate (PubChem CID 134947012) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
PubChem CID134947012
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Nameethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CCc1cccs1)NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-2-21-12(19)8-6-10(18-13(20)14(15,16)17)5-7-11-4-3-9-22-11/h3-4,6,8-10H,2,5,7H2,1H3,(H,18,20)/b8-6+/t10-/m1/s1
InChIKeyHHHILJAQDGBBMY-QEHWCHDUSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 8653731
CID 8653731
CID 72696081
CID 72696081
CID 3515165
CID 3515165
CID 4790421
CID 4790421
CID 5638590
CID 5638590
CID 6212499
CID 6212499
CID 7851608
CID 7851608
CID 8649201
CID 8649201
CID 8649211
CID 8649211
CID 8653409
CID 8653409
CID 8865028
CID 8865028
CID 8957136
CID 8957136

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The IUPAC name of ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate (CID 134947012) is ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate is CCOC(=O)/C=C/[C@@H](CCc1cccs1)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The InChIKey is HHHILJAQDGBBMY-QEHWCHDUSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-2-21-12(19)8-6-10(18-13(20)14(15,16)17)5-7-11-4-3-9-22-11/h3-4,6,8-10H,2,5,7H2,1H3,(H,18,20)/b8-6+/t10-/m1/s1.
What are the key properties of ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate has a molecular weight of 335.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-6-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate is sourced from PubChem (CID 134947012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).