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

C15H11ClO3S — CID 921834

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c16-12-5-3-11(4-6-12)14(17)10-19-15(18)8-7-13-2-1-9-20-13/h1-9H,10H2/b8-7+
InChIKeyZMOOXRMDJQGMMJ-BQYQJAHWSA-N
MW306.77 g/mol
LogP3.84
Rot. Bonds5

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

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 921834) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID921834
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c16-12-5-3-11(4-6-12)14(17)10-19-15(18)8-7-13-2-1-9-20-13/h1-9H,10H2/b8-7+
InChIKeyZMOOXRMDJQGMMJ-BQYQJAHWSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3994895
[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2494858
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
4-chloro-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922928
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 921834) is [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is ZMOOXRMDJQGMMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H11ClO3S/c16-12-5-3-11(4-6-12)14(17)10-19-15(18)8-7-13-2-1-9-20-13/h1-9H,10H2/b8-7+.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 306.77 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 921834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).