[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate

C11H11BrO3S — CID 2486894

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrO3S/c1-7(2)5-11(14)15-6-8(13)9-3-4-10(12)16-9/h3-5H,6H2,1-2H3
InChIKeyJKRZUUXXLVVBDS-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.20
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2486894) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2486894
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrO3S/c1-7(2)5-11(14)15-6-8(13)9-3-4-10(12)16-9/h3-5H,6H2,1-2H3
InChIKeyJKRZUUXXLVVBDS-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate (CID 2486894) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is JKRZUUXXLVVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-7(2)5-11(14)15-6-8(13)9-3-4-10(12)16-9/h3-5H,6H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 303.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2486894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).