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

C14H11BrFNO3S — CID 2466700

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3S/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)
InChIKeyKTFODIHNGWTPAL-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.37
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2466700) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2466700
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3S/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)
InChIKeyKTFODIHNGWTPAL-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
2-Oxo-2-(phenylamino)ethyl thiophen-3-ylacetate
CID 2338161
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-thiophen-2-ylacetate
CID 2352753
2-[(3-Fluorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2082796
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355399
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2436100
2-[(2-Fluorophenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 2341435
2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 7799310
[2-(2-Methylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338215
2-[(4-Bromophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2432409
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2432435
2-Oxo-2-(phenylamino)ethyl thiophen-2-ylacetate
CID 2999159

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2466700) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is KTFODIHNGWTPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/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-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 372.22 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2466700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).