3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one

C14H14O4S — CID 54712964

IUPAC3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sc(C)cc2C)c(=O)o1
InChIInChI=1S/C14H14O4S/c1-7-4-9(3)19-12(7)6-11(16)13-10(15)5-8(2)18-14(13)17/h4-5,15H,6H2,1-3H3
InChIKeyYDYSQTZQYZBQTN-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.76
Rot. Bonds3

About 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one

3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54712964) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54712964
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2sc(C)cc2C)c(=O)o1
InChIInChI=1S/C14H14O4S/c1-7-4-9(3)19-12(7)6-11(16)13-10(15)5-8(2)18-14(13)17/h4-5,15H,6H2,1-3H3
InChIKeyYDYSQTZQYZBQTN-UHFFFAOYSA-N
XLogP2.76
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one (CID 54712964) is 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)Cc2sc(C)cc2C)c(=O)o1.
What is the InChIKey of 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is YDYSQTZQYZBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-7-4-9(3)19-12(7)6-11(16)13-10(15)5-8(2)18-14(13)17/h4-5,15H,6H2,1-3H3.
What are the key properties of 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylthiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54712964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).