3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid

C12H12N2O2S — CID 82543393

IUPAC3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(-c2cncnc2)s1
InChIInChI=1S/C12H12N2O2S/c1-8(4-12(15)16)10-2-3-11(17-10)9-5-13-7-14-6-9/h2-3,5-8H,4H2,1H3,(H,15,16)
InChIKeyBCRWRZZQCWGJIQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.78
Rot. Bonds4

About 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid

3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid (PubChem CID 82543393) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid
PubChem CID82543393
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(-c2cncnc2)s1
InChIInChI=1S/C12H12N2O2S/c1-8(4-12(15)16)10-2-3-11(17-10)9-5-13-7-14-6-9/h2-3,5-8H,4H2,1H3,(H,15,16)
InChIKeyBCRWRZZQCWGJIQ-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-pyrimidin-5-ylthiophen-2-yl)ethanamine
CID 82542221
3-(5-pyrimidin-5-ylfuran-2-yl)butanoic acid
CID 82543397
3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]butanoic acid
CID 82543076
4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid
CID 82543382
cyclopropyl-(5-pyrimidin-5-ylthiophen-2-yl)methanamine
CID 107589478
N-[cyclopropyl-(5-pyrimidin-5-ylthiophen-2-yl)methyl]propan-1-amine
CID 107589464
5-pyrimidin-5-ylthiophen-2-amine
CID 82374621
3-pyrimidin-4-ylbutanoic acid
CID 82597054
4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589431
3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889238
4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
CID 142325467
3-amino-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]propanoic acid
CID 170872483

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid?
The IUPAC name of 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid (CID 82543393) is 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid?
The canonical SMILES for 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid is CC(CC(=O)O)c1ccc(-c2cncnc2)s1.
What is the InChIKey of 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid?
The InChIKey is BCRWRZZQCWGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(4-12(15)16)10-2-3-11(17-10)9-5-13-7-14-6-9/h2-3,5-8H,4H2,1H3,(H,15,16).
What are the key properties of 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid?
3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 82543393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).