4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one

C13H12O4S — CID 54693244

IUPAC4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sccc2C)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-3-4-18-11(7)6-10(15)12-9(14)5-8(2)17-13(12)16/h3-5,14H,6H2,1-2H3
InChIKeyJPAQIASAKKPXND-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.45
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one

4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one (PubChem CID 54693244) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
PubChem CID54693244
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sccc2C)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-3-4-18-11(7)6-10(15)12-9(14)5-8(2)17-13(12)16/h3-5,14H,6H2,1-2H3
InChIKeyJPAQIASAKKPXND-UHFFFAOYSA-N
XLogP2.45
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
Ethyl 2-benzoyl-4-(2-thienyl)-2,3-butadienoate
CID 370285
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
6-[1-(4-Fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
CID 54726797
6-[1-Cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
CID 54736985
6-[1-(4-Fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 70093845
6-[1-(4-Fluorophenyl)butan-2-yl]-4-hydroxy-3-[(5-propylthiophen-2-yl)methyl]pyran-2-one
CID 141588248
Tert-butyl 2-methyl-6-oxo-4-phenyl-5-thiophen-2-ylpyran-3-carboxylate
CID 132529191
Tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
CID 132529192
ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate
CID 139037702
(R)-4-hydroxy-6-methyl-3-(3-(thiophen-2-yl)propanoyl)-5,6-dihydro-2H-pyran-2-one
CID 165368389
ethyl (2Z)-2-(phenylcarbonyl)-3-(2-thienyl)prop-2-enoate
CID 5730571

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one (CID 54693244) is 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one is Cc1cc(O)c(C(=O)Cc2sccc2C)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one?
The InChIKey is JPAQIASAKKPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-7-3-4-18-11(7)6-10(15)12-9(14)5-8(2)17-13(12)16/h3-5,14H,6H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one has a molecular weight of 264.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one is sourced from PubChem (CID 54693244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).