3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one

C12H9BrO4S — CID 59938245

IUPAC3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sccc2Br)c(=O)o1
InChIInChI=1S/C12H9BrO4S/c1-6-4-8(14)11(12(16)17-6)9(15)5-10-7(13)2-3-18-10/h2-4,14H,5H2,1H3
InChIKeyKJSCTXVHIIQCOW-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.90
Rot. Bonds3

About 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one

3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 59938245) has the molecular formula C12H9BrO4S and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID59938245
Molecular FormulaC12H9BrO4S
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sccc2Br)c(=O)o1
InChIInChI=1S/C12H9BrO4S/c1-6-4-8(14)11(12(16)17-6)9(15)5-10-7(13)2-3-18-10/h2-4,14H,5H2,1H3
InChIKeyKJSCTXVHIIQCOW-UHFFFAOYSA-N
XLogP2.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-3-(5-bromo-2-thienyl)prop-2-enoyl]-4-hydroxy-6-methyl-pyran-2-one
CID 135621881
3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621907
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
Sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate
CID 20645670
4-Hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
CID 54693244
5-Ethyl-4-hydroxy-6-methyl-3-(2-thiophen-2-ylacetyl)pyran-2-one
CID 54703180
4-Hydroxy-6-methyl-3-(2-thiophen-2-ylacetyl)pyran-2-one
CID 54709977
4-Hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one
CID 54709978
4-Hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one
CID 54709999
3-[2-(3-Ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
CID 54710135
3-{2-(3,5-Dimethylthiophene-2-yl)}acetyl-4-hydroxy-6-methyl-pyrone
CID 54712964
4-Hydroxy-6-methyl-3-[2-(3-propylthiophen-2-yl)acetyl]pyran-2-one
CID 54712967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (CID 59938245) is 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)Cc2sccc2Br)c(=O)o1.
What is the InChIKey of 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is KJSCTXVHIIQCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S/c1-6-4-8(14)11(12(16)17-6)9(15)5-10-7(13)2-3-18-10/h2-4,14H,5H2,1H3.
What are the key properties of 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 329.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 59938245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).