ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate

C9H8F3NO3S — CID 11230926

IUPACethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc(C(F)(F)F)cc1N
InChIInChI=1S/C9H8F3NO3S/c1-2-16-8(15)6(14)7-4(13)3-5(17-7)9(10,11)12/h3H,2,13H2,1H3
InChIKeyCLLXMTSZTFEXPN-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate

ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate (PubChem CID 11230926) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate
PubChem CID11230926
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Nameethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc(C(F)(F)F)cc1N
InChIInChI=1S/C9H8F3NO3S/c1-2-16-8(15)6(14)7-4(13)3-5(17-7)9(10,11)12/h3H,2,13H2,1H3
InChIKeyCLLXMTSZTFEXPN-UHFFFAOYSA-N
XLogP2.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate (CID 11230926) is ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1sc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate?
The InChIKey is CLLXMTSZTFEXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-2-16-8(15)6(14)7-4(13)3-5(17-7)9(10,11)12/h3H,2,13H2,1H3.
What are the key properties of ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate?
ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate has a molecular weight of 267.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-5-(trifluoromethyl)thiophen-2-yl]-2-oxoacetate is sourced from PubChem (CID 11230926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).