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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Related Compounds

5-(6-Chloropyrimidin-4-yl)-3-(trifluoromethyl)thiophene-2-carboxylic acid
CID 135333388
2-[4-(5-Chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid
CID 9929803
4-[5-(2-Chloro-pyrimidin-4-yl)-thiophen-2-yl]-2-methyl-butan-2-ol
CID 57936245
4-[5-(2-Chloro-5-methyl-pyrimidin-4-yl)-thiophen-2-yl]-butyric acid methyl ester
CID 57936306
2-[4-(5-Chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid
CID 59384577
2-(5-Chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde
CID 87327467
2-(2-Chloropyrimidin-4-yl)-2-(5-chlorothiophen-2-yl)acetaldehyde
CID 87327479
2-(5-Chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
CID 87327732
2-(2-Chloropyrimidin-4-yl)-2-(5-chlorothiophen-2-yl)ethanol
CID 87327792
2-(5-Chlorothiophen-2-yl)-2-pyrimidin-4-ylacetaldehyde
CID 87327913
4-[5-[2-[(2,2-Dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid
CID 89135784
2-[4-[[2-[2-(5-Chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 90112991

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).