5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

C14H16N2O3S2 — CID 17308915

IUPAC5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1c(O)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C14H16N2O3S2/c1-2-3-5-9-12(18)15-14(16-13(9)19)21-8-10(17)11-6-4-7-20-11/h4,6-7H,2-3,5,8H2,1H3,(H2,15,16,18,19)
InChIKeyXBXOETQABAMRRM-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.85
Rot. Bonds7

About 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 17308915) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID17308915
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1c(O)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C14H16N2O3S2/c1-2-3-5-9-12(18)15-14(16-13(9)19)21-8-10(17)11-6-4-7-20-11/h4,6-7H,2-3,5,8H2,1H3,(H2,15,16,18,19)
InChIKeyXBXOETQABAMRRM-UHFFFAOYSA-N
XLogP2.85
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 17308915) is 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is CCCCc1c(O)nc(SCC(=O)c2cccs2)[nH]c1=O.
What is the InChIKey of 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XBXOETQABAMRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-2-3-5-9-12(18)15-14(16-13(9)19)21-8-10(17)11-6-4-7-20-11/h4,6-7H,2-3,5,8H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 17308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).