[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate

C14H11F2NO3S — CID 2481084

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)NCc1cccs1
InChIInChI=1S/C14H11F2NO3S/c15-10-4-1-5-11(16)13(10)14(19)20-8-12(18)17-7-9-3-2-6-21-9/h1-6H,7-8H2,(H,17,18)
InChIKeyFZHACUJMFFNSKV-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.50
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate (PubChem CID 2481084) has the molecular formula C14H11F2NO3S and a molecular weight of 311.31 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
PubChem CID2481084
Molecular FormulaC14H11F2NO3S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)NCc1cccs1
InChIInChI=1S/C14H11F2NO3S/c15-10-4-1-5-11(16)13(10)14(19)20-8-12(18)17-7-9-3-2-6-21-9/h1-6H,7-8H2,(H,17,18)
InChIKeyFZHACUJMFFNSKV-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate (CID 2481084) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate?
The InChIKey is FZHACUJMFFNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S/c15-10-4-1-5-11(16)13(10)14(19)20-8-12(18)17-7-9-3-2-6-21-9/h1-6H,7-8H2,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate has a molecular weight of 311.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2481084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).