3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid

C11H9ClN2O2S — CID 116833981

IUPAC3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccncn1)c1ccc(Cl)s1
InChIInChI=1S/C11H9ClN2O2S/c12-10-2-1-9(17-10)7(5-11(15)16)8-3-4-13-6-14-8/h1-4,6-7H,5H2,(H,15,16)
InChIKeyKFXCTUFUIHWHKN-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.80
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid

3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid (PubChem CID 116833981) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
PubChem CID116833981
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccncn1)c1ccc(Cl)s1
InChIInChI=1S/C11H9ClN2O2S/c12-10-2-1-9(17-10)7(5-11(15)16)8-3-4-13-6-14-8/h1-4,6-7H,5H2,(H,15,16)
InChIKeyKFXCTUFUIHWHKN-UHFFFAOYSA-N
XLogP2.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid (CID 116833981) is 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid is O=C(O)CC(c1ccncn1)c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is KFXCTUFUIHWHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-10-2-1-9(17-10)7(5-11(15)16)8-3-4-13-6-14-8/h1-4,6-7H,5H2,(H,15,16).
What are the key properties of 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid?
3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 268.72 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 116833981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).