[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C15H12FNO3S — CID 8653103

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-11-3-5-12(6-4-11)17-14(18)10-20-15(19)8-7-13-2-1-9-21-13/h1-9H,10H2,(H,17,18)/b8-7+
InChIKeyZYMLDTXZGJPKTD-BQYQJAHWSA-N
MW305.33 g/mol
LogP3.08
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8653103) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8653103
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-11-3-5-12(6-4-11)17-14(18)10-20-15(19)8-7-13-2-1-9-21-13/h1-9H,10H2,(H,17,18)/b8-7+
InChIKeyZYMLDTXZGJPKTD-BQYQJAHWSA-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-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2347770
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342876
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-thiophen-2-ylacetate
CID 2352753
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5797348
2-[(3-Fluorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2082796
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2093832
[2-(3,4-Difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648199

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8653103) is [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is ZYMLDTXZGJPKTD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-11-3-5-12(6-4-11)17-14(18)10-20-15(19)8-7-13-2-1-9-21-13/h1-9H,10H2,(H,17,18)/b8-7+.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-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-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8653103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).