3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one

C13H9NO3S — CID 137067669

IUPAC3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
SMILESCc1cc(-c2ccc(C3=C(O)C(=O)O3)s2)ccn1
InChIInChI=1S/C13H9NO3S/c1-7-6-8(4-5-14-7)9-2-3-10(18-9)12-11(15)13(16)17-12/h2-6,15H,1H3
InChIKeyUYDVJMNERDLZJS-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.90
Rot. Bonds2

About 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one

3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one (PubChem CID 137067669) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
PubChem CID137067669
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
SMILESCc1cc(-c2ccc(C3=C(O)C(=O)O3)s2)ccn1
InChIInChI=1S/C13H9NO3S/c1-7-6-8(4-5-14-7)9-2-3-10(18-9)12-11(15)13(16)17-12/h2-6,15H,1H3
InChIKeyUYDVJMNERDLZJS-UHFFFAOYSA-N
XLogP2.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
CID 137067691
3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione
CID 126728290
N,N-bis(4-methylphenyl)-5-(2-methyl-4-pyridinyl)thiophen-2-amine
CID 146220860
4-methyl-2-(2-methyl-4-pyridinyl)phenol
CID 136955352
3-hydroxy-4-(2-methyl-4-pyridinyl)benzoic acid
CID 136886171
2-(1-amino-2-methylpropyl)-6-(2-methyl-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 146371601
[5-methyl-2-(2-methyl-4-pyridinyl)-1,3-thiazol-4-yl]methanol
CID 170067348
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
iodomethane;2-methyl-4-phenylpyridine
CID 143719183
4-(2,6-dimethylphenyl)-2-methylpyridine
CID 126725908
2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one
CID 126728230
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 18181309

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one?
The IUPAC name of 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one (CID 137067669) is 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one.
What is the SMILES notation for 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one?
The canonical SMILES for 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one is Cc1cc(-c2ccc(C3=C(O)C(=O)O3)s2)ccn1.
What is the InChIKey of 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one?
The InChIKey is UYDVJMNERDLZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-7-6-8(4-5-14-7)9-2-3-10(18-9)12-11(15)13(16)17-12/h2-6,15H,1H3.
What are the key properties of 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one?
3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one has a molecular weight of 259.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one is sourced from PubChem (CID 137067669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).