[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C14H12FNO3S — CID 2082796

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1
InChIInChI=1S/C14H12FNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17)
InChIKeyWMKRFBQHRLCOLK-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.61
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2082796) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2082796
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1
InChIInChI=1S/C14H12FNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17)
InChIKeyWMKRFBQHRLCOLK-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2082796) is [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is WMKRFBQHRLCOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 293.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2082796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).