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

C17H15FN2O4S — CID 8653884

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-12-3-5-13(6-4-12)20-15(21)10-19-16(22)11-24-17(23)8-7-14-2-1-9-25-14/h1-9H,10-11H2,(H,19,22)(H,20,21)/b8-7+
InChIKeyGUJVJMZMNAJKQJ-BQYQJAHWSA-N
MW362.38 g/mol
LogP2.20
Rot. Bonds7

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

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8653884) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8653884
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-12-3-5-13(6-4-12)20-15(21)10-19-16(22)11-24-17(23)8-7-14-2-1-9-25-14/h1-9H,10-11H2,(H,19,22)(H,20,21)/b8-7+
InChIKeyGUJVJMZMNAJKQJ-BQYQJAHWSA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648488
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393
[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342379
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8609515
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2415375
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8653884) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is GUJVJMZMNAJKQJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-12-3-5-13(6-4-12)20-15(21)10-19-16(22)11-24-17(23)8-7-14-2-1-9-25-14/h1-9H,10-11H2,(H,19,22)(H,20,21)/b8-7+.
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8653884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).