[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C22H18N2O4S — CID 8650393

IUPAC[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18N2O4S/c25-20(15-28-21(26)13-12-17-9-6-14-29-17)24-19-11-5-4-10-18(19)22(27)23-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,27)(H,24,25)/b13-12+
InChIKeyITKKVFYSQBANTG-OUKQBFOZSA-N
MW406.46 g/mol
LogP4.20
Rot. Bonds7

About [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8650393) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8650393
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18N2O4S/c25-20(15-28-21(26)13-12-17-9-6-14-29-17)24-19-11-5-4-10-18(19)22(27)23-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,27)(H,24,25)/b13-12+
InChIKeyITKKVFYSQBANTG-OUKQBFOZSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.20
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-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 29201446
[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 9010901
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021316
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[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-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653884
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648488
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8609515

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8650393) is [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is ITKKVFYSQBANTG-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-20(15-28-21(26)13-12-17-9-6-14-29-17)24-19-11-5-4-10-18(19)22(27)23-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,27)(H,24,25)/b13-12+.
What are the key properties of [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 406.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8650393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).