[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

C21H17NO4S — CID 7549863

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H17NO4S/c23-20(14-25-21(24)11-6-16-12-13-27-15-16)22-17-7-9-19(10-8-17)26-18-4-2-1-3-5-18/h1-13,15H,14H2,(H,22,23)/b11-6+
InChIKeyYWQNAKSKMXSDOL-IZZDOVSWSA-N
MW379.44 g/mol
LogP4.74
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549863) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549863
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H17NO4S/c23-20(14-25-21(24)11-6-16-12-13-27-15-16)22-17-7-9-19(10-8-17)26-18-4-2-1-3-5-18/h1-13,15H,14H2,(H,22,23)/b11-6+
InChIKeyYWQNAKSKMXSDOL-IZZDOVSWSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549957
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567637
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549886
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567357
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567295
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549863) is [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccsc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is YWQNAKSKMXSDOL-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-20(14-25-21(24)11-6-16-12-13-27-15-16)22-17-7-9-19(10-8-17)26-18-4-2-1-3-5-18/h1-13,15H,14H2,(H,22,23)/b11-6+.
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 379.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).