[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate

C18H18O3S — CID 3994895

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)c(C(=O)COC(=O)C=Cc2cccs2)c(C)c1
InChIInChI=1S/C18H18O3S/c1-12-9-13(2)18(14(3)10-12)16(19)11-21-17(20)7-6-15-5-4-8-22-15/h4-10H,11H2,1-3H3
InChIKeyBGLIKCINRONJKK-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.11
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 3994895) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID3994895
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)c(C(=O)COC(=O)C=Cc2cccs2)c(C)c1
InChIInChI=1S/C18H18O3S/c1-12-9-13(2)18(14(3)10-12)16(19)11-21-17(20)7-6-15-5-4-8-22-15/h4-10H,11H2,1-3H3
InChIKeyBGLIKCINRONJKK-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.11
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

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 921834
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
2-methylsulfanylethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78790183
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355389

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate (CID 3994895) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate is Cc1cc(C)c(C(=O)COC(=O)C=Cc2cccs2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is BGLIKCINRONJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-12-9-13(2)18(14(3)10-12)16(19)11-21-17(20)7-6-15-5-4-8-22-15/h4-10H,11H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 314.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3994895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).