3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid

C12H11ClN2O2S — CID 117225466

IUPAC3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2cccs2)nc1Cl
InChIInChI=1S/C12H11ClN2O2S/c13-12-8(3-4-11(16)17)7-14-10(15-12)6-9-2-1-5-18-9/h1-2,5,7H,3-4,6H2,(H,16,17)
InChIKeyCSPBRHXZHZMDPC-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid

3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 117225466) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid
PubChem CID117225466
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2cccs2)nc1Cl
InChIInChI=1S/C12H11ClN2O2S/c13-12-8(3-4-11(16)17)7-14-10(15-12)6-9-2-1-5-18-9/h1-2,5,7H,3-4,6H2,(H,16,17)
InChIKeyCSPBRHXZHZMDPC-UHFFFAOYSA-N
XLogP2.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
3-[4-chloro-2-(cyclopropylmethyl)pyrimidin-5-yl]propanoic acid
CID 96591068
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 55079363
5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62502007
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 130483640
3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid
CID 117225456
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
5-bromo-4-chloro-6-methyl-2-(thiophen-2-ylmethyl)pyrimidine
CID 66294351
4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine
CID 79430093
4-thiophen-2-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 174398681
3-chloro-6-(thiophen-2-ylmethyl)pyridazine-4-carboxylic acid
CID 117127263

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid (CID 117225466) is 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid is O=C(O)CCc1cnc(Cc2cccs2)nc1Cl.
What is the InChIKey of 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is CSPBRHXZHZMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c13-12-8(3-4-11(16)17)7-14-10(15-12)6-9-2-1-5-18-9/h1-2,5,7H,3-4,6H2,(H,16,17).
What are the key properties of 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid?
3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 282.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 117225466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).