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

C12H9BrO4S — CID 59938246

IUPAC3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2cc(Br)cs2)c(=O)o1
InChIInChI=1S/C12H9BrO4S/c1-6-2-9(14)11(12(16)17-6)10(15)4-8-3-7(13)5-18-8/h2-3,5,14H,4H2,1H3
InChIKeyJSQNEKGVRDKGRO-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.90
Rot. Bonds3

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

3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 59938246) has the molecular formula C12H9BrO4S and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID59938246
Molecular FormulaC12H9BrO4S
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2cc(Br)cs2)c(=O)o1
InChIInChI=1S/C12H9BrO4S/c1-6-2-9(14)11(12(16)17-6)10(15)4-8-3-7(13)5-18-8/h2-3,5,14H,4H2,1H3
InChIKeyJSQNEKGVRDKGRO-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

4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
CID 54710132
4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
CID 54693244
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
CID 54697431
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105092525
2-(4-bromothiophen-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105092482
2-(4-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114969436
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(3-bromofuran-2-yl)-2-(4-bromothiophen-2-yl)ethanone
CID 164655288
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
2-(4-bromothiophen-2-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105092387

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (CID 59938246) is 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)Cc2cc(Br)cs2)c(=O)o1.
What is the InChIKey of 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is JSQNEKGVRDKGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S/c1-6-2-9(14)11(12(16)17-6)10(15)4-8-3-7(13)5-18-8/h2-3,5,14H,4H2,1H3.
What are the key properties of 3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(4-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-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 59938246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).