1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione

C12H10N2O2S — CID 90363831

IUPAC1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1cncnc1
InChIInChI=1S/C12H10N2O2S/c15-10(9-6-13-8-14-7-9)3-4-11(16)12-2-1-5-17-12/h1-2,5-8H,3-4H2
InChIKeyLSGDFXSMABHDOQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.38
Rot. Bonds5

About 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione

1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 90363831) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID90363831
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1cncnc1
InChIInChI=1S/C12H10N2O2S/c15-10(9-6-13-8-14-7-9)3-4-11(16)12-2-1-5-17-12/h1-2,5-8H,3-4H2
InChIKeyLSGDFXSMABHDOQ-UHFFFAOYSA-N
XLogP2.38
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-thiophen-2-ylpentane-1,4-dione
CID 2741853
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363401
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960128
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
2-ethylsulfinyl-1-thiophen-2-ylethanone
CID 64639868
1-thiophen-2-ylpropan-1-one
CID 26179
1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363754
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
3-(tetrazol-2-yl)-1-thiophen-2-ylpropan-1-one
CID 170859372

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione (CID 90363831) is 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1cccs1)c1cncnc1.
What is the InChIKey of 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is LSGDFXSMABHDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-10(9-6-13-8-14-7-9)3-4-11(16)12-2-1-5-17-12/h1-2,5-8H,3-4H2.
What are the key properties of 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione?
1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 246.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 90363831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).