2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one

C14H13NO2S — CID 126728230

IUPAC2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one
SMILESCc1cc(C2=CCC(C3=C(O)C(=O)C3)S2)ccn1
InChIInChI=1S/C14H13NO2S/c1-8-6-9(4-5-15-8)12-2-3-13(18-12)10-7-11(16)14(10)17/h2,4-6,13,17H,3,7H2,1H3
InChIKeyDSWVEYVXNJAGPA-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.02
Rot. Bonds2

About 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one

2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one (PubChem CID 126728230) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one
PubChem CID126728230
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one
SMILESCc1cc(C2=CCC(C3=C(O)C(=O)C3)S2)ccn1
InChIInChI=1S/C14H13NO2S/c1-8-6-9(4-5-15-8)12-2-3-13(18-12)10-7-11(16)14(10)17/h2,4-6,13,17H,3,7H2,1H3
InChIKeyDSWVEYVXNJAGPA-UHFFFAOYSA-N
XLogP3.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one with MolForge

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Related Compounds

3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione
CID 126728284
3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
CID 137067669
2-(2-methyl-4-pyridinyl)-3,4-dioxocyclobuten-1-olate
CID 140692212
3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
CID 137067691
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
4-(2,6-dimethylphenyl)-2-methylpyridine
CID 126725908
4-methyl-2-(2-methyl-4-pyridinyl)phenol
CID 136955352
2-fluoro-4-(2-methyl-4-pyridinyl)phenol
CID 136955345
2-methyl-4-(2-methyl-4-pyridinyl)pyrimidine
CID 71302575
3-hydroxy-4-(2-methyl-4-pyridinyl)benzoic acid
CID 136886171
4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine
CID 143584360
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 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one?
The IUPAC name of 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one (CID 126728230) is 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one.
What is the SMILES notation for 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one?
The canonical SMILES for 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one is Cc1cc(C2=CCC(C3=C(O)C(=O)C3)S2)ccn1.
What is the InChIKey of 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one?
The InChIKey is DSWVEYVXNJAGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-8-6-9(4-5-15-8)12-2-3-13(18-12)10-7-11(16)14(10)17/h2,4-6,13,17H,3,7H2,1H3.
What are the key properties of 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one?
2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one has a molecular weight of 259.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one is sourced from PubChem (CID 126728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).