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

C14H14O4S — CID 54710135

IUPAC3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCc1ccsc1CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H14O4S/c1-3-9-4-5-19-12(9)7-11(16)13-10(15)6-8(2)18-14(13)17/h4-6,15H,3,7H2,1-2H3
InChIKeyDBMGCBUGIUFHIR-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.70
Rot. Bonds4

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

3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54710135) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54710135
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCc1ccsc1CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H14O4S/c1-3-9-4-5-19-12(9)7-11(16)13-10(15)6-8(2)18-14(13)17/h4-6,15H,3,7H2,1-2H3
InChIKeyDBMGCBUGIUFHIR-UHFFFAOYSA-N
XLogP2.70
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.70
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 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (CID 54710135) is 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is CCc1ccsc1CC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is DBMGCBUGIUFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-3-9-4-5-19-12(9)7-11(16)13-10(15)6-8(2)18-14(13)17/h4-6,15H,3,7H2,1-2H3.
What are the key properties of 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54710135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).