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

C14H11NO3S — CID 126728284

IUPAC3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione
SMILESCc1cc(C2CC=C(c3c(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/h3-6,9,16H,2H2,1H3
InChIKeyJMNUIPAZYLRBJZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.91
Rot. Bonds2

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

3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione (PubChem CID 126728284) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione
PubChem CID126728284
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione
SMILESCc1cc(C2CC=C(c3c(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/h3-6,9,16H,2H2,1H3
InChIKeyJMNUIPAZYLRBJZ-UHFFFAOYSA-N
XLogP1.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

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Related Compounds

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
4-(5-methyl-2,3-dihydrothiophen-2-yl)pyridine
CID 70337804
2-methyl-4-pyrrolidin-2-ylpyridine;dihydrochloride
CID 155487324
2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanoic acid
CID 121318759
4-(2-cyclopropylcyclopropyl)-2-methylpyridine
CID 173069598
3-(2-methyl-4-pyridinyl)morpholine
CID 55282770
4-chloro-2-(2-methyl-4-pyridinyl)indene-1,3-dione
CID 134123408
1-[(3R)-3-(2-methyl-4-pyridinyl)piperidin-1-yl]ethanone
CID 95841320
3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione
CID 126728290
4-(3,4-dimethylcyclohexyl)-2-methylpyridine
CID 166863584
4-(2,6-dimethylphenyl)-2-methylpyridine
CID 126725908

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione (CID 126728284) is 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione is Cc1cc(C2CC=C(c3c(O)c(=O)c3=O)S2)ccn1.
What is the InChIKey of 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is JMNUIPAZYLRBJZ-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/h3-6,9,16H,2H2,1H3.
What are the key properties of 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 273.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-(2-methyl-4-pyridinyl)-2,3-dihydrothiophen-5-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126728284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).