[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C14H11ClFNO3S — CID 2436100

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H11ClFNO3S/c15-10-1-2-12(11(16)6-10)17-13(18)7-20-14(19)5-9-3-4-21-8-9/h1-4,6,8H,5,7H2,(H,17,18)
InChIKeyRGNNMFKACJYGRS-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.27
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2436100) has the molecular formula C14H11ClFNO3S and a molecular weight of 327.76 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2436100
Molecular FormulaC14H11ClFNO3S
Molecular Weight327.76 g/mol
Exact Mass327.01
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H11ClFNO3S/c15-10-1-2-12(11(16)6-10)17-13(18)7-20-14(19)5-9-3-4-21-8-9/h1-4,6,8H,5,7H2,(H,17,18)
InChIKeyRGNNMFKACJYGRS-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2436100) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is RGNNMFKACJYGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3S/c15-10-1-2-12(11(16)6-10)17-13(18)7-20-14(19)5-9-3-4-21-8-9/h1-4,6,8H,5,7H2,(H,17,18).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 327.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2436100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).