2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid

C13H14N2O3S2 — CID 63292054

IUPAC2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCC(Cc1cccs1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H14N2O3S2/c1-9(7-10-3-2-6-19-10)15-5-4-11(16)14-13(15)20-8-12(17)18/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyKZPLLIGVNSFMJW-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.29
Rot. Bonds6

About 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 63292054) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID63292054
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCC(Cc1cccs1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H14N2O3S2/c1-9(7-10-3-2-6-19-10)15-5-4-11(16)14-13(15)20-8-12(17)18/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyKZPLLIGVNSFMJW-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid (CID 63292054) is 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid is CC(Cc1cccs1)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is KZPLLIGVNSFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9(7-10-3-2-6-19-10)15-5-4-11(16)14-13(15)20-8-12(17)18/h2-6,9H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 310.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63292054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).