3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid

C13H12N2O3S — CID 63099284

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1nccc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C13H12N2O3S/c16-11-6-7-14-13(15-11)19-8-10(12(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)(H,14,15,16)
InChIKeyVEHOMTKBBZWRAC-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.73
Rot. Bonds5

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 63099284) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID63099284
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1nccc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C13H12N2O3S/c16-11-6-7-14-13(15-11)19-8-10(12(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)(H,14,15,16)
InChIKeyVEHOMTKBBZWRAC-UHFFFAOYSA-N
XLogP1.73
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid (CID 63099284) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid is O=C(O)C(CSc1nccc(=O)[nH]1)c1ccccc1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is VEHOMTKBBZWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-6-7-14-13(15-11)19-8-10(12(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 276.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 63099284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).