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

C14H11NO3S — CID 137067691

IUPAC3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
SMILESCc1cc(-c2ccc(C3=C(O)C(O)C3=O)s2)ccn1
InChIInChI=1S/C14H11NO3S/c1-7-6-8(4-5-15-7)9-2-3-10(19-9)11-12(16)14(18)13(11)17/h2-6,14,16,18H,1H3
InChIKeyXAJDAHLGRTZWSV-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.33
Rot. Bonds2

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

3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one (PubChem CID 137067691) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
PubChem CID137067691
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
SMILESCc1cc(-c2ccc(C3=C(O)C(O)C3=O)s2)ccn1
InChIInChI=1S/C14H11NO3S/c1-7-6-8(4-5-15-7)9-2-3-10(19-9)11-12(16)14(18)13(11)17/h2-6,14,16,18H,1H3
InChIKeyXAJDAHLGRTZWSV-UHFFFAOYSA-N
XLogP2.33
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
CID 137067669
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
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 18181309
3-hydroxy-4-(2-methyl-4-pyridinyl)benzoic acid
CID 136886171
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
4-methyl-N-(4-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]aniline
CID 146220866
2-hydroxy-3-[5-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-2-yl]cyclobut-2-en-1-one
CID 126728230
2-(2-methyl-4-pyridinyl)-3,4-dioxocyclobuten-1-olate
CID 140692212
2-fluoro-4-(2-methyl-4-pyridinyl)phenol
CID 136955345
2-methyl-4-(2-methyl-4-pyridinyl)pyrimidine
CID 71302575

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one (CID 137067691) is 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one is Cc1cc(-c2ccc(C3=C(O)C(O)C3=O)s2)ccn1.
What is the InChIKey of 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one?
The InChIKey is XAJDAHLGRTZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-7-6-8(4-5-15-7)9-2-3-10(19-9)11-12(16)14(18)13(11)17/h2-6,14,16,18H,1H3.
What are the key properties of 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one?
3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one has a molecular weight of 273.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one is sourced from PubChem (CID 137067691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).