[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C15H12FNO3S — CID 7549850

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1F
InChIInChI=1S/C15H12FNO3S/c16-12-3-1-2-4-13(12)17-14(18)9-20-15(19)6-5-11-7-8-21-10-11/h1-8,10H,9H2,(H,17,18)/b6-5+
InChIKeyKTXZVDYVUZIFAX-AATRIKPKSA-N
MW305.33 g/mol
LogP3.08
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549850) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549850
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1F
InChIInChI=1S/C15H12FNO3S/c16-12-3-1-2-4-13(12)17-14(18)9-20-15(19)6-5-11-7-8-21-10-11/h1-8,10H,9H2,(H,17,18)/b6-5+
InChIKeyKTXZVDYVUZIFAX-AATRIKPKSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549957
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549886
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567357
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567637
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 2509246

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549850) is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is KTXZVDYVUZIFAX-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-3-1-2-4-13(12)17-14(18)9-20-15(19)6-5-11-7-8-21-10-11/h1-8,10H,9H2,(H,17,18)/b6-5+.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 305.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).