4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one

C13H12O4S — CID 54709978

IUPAC4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)C(C)c2cccs2)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-6-9(14)11(13(16)17-7)12(15)8(2)10-4-3-5-18-10/h3-6,8,14H,1-2H3
InChIKeyPRVNTLIISGGSTH-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.70
Rot. Bonds3

About 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one

4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one (PubChem CID 54709978) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one
PubChem CID54709978
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)C(C)c2cccs2)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-6-9(14)11(13(16)17-7)12(15)8(2)10-4-3-5-18-10/h3-6,8,14H,1-2H3
InChIKeyPRVNTLIISGGSTH-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-Thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616470
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
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
2-Thylhexanoic acid
CID 69343472
6-[1-(4-Fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
CID 54726797
ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 122392929
methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
CID 146740413
(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one
CID 71734656
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one (CID 54709978) is 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one is Cc1cc(O)c(C(=O)C(C)c2cccs2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one?
The InChIKey is PRVNTLIISGGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-7-6-9(14)11(13(16)17-7)12(15)8(2)10-4-3-5-18-10/h3-6,8,14H,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one?
4-hydroxy-6-methyl-3-(2-thiophen-2-ylpropanoyl)pyran-2-one has a molecular weight of 264.30 g/mol, XLogP of 2.70, 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-thiophen-2-ylpropanoyl)pyran-2-one is sourced from PubChem (CID 54709978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).