3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C8H10N2O4S — CID 114573943

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-2-5(11)12/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyHEPPGIMDRLIDJL-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.35
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573943) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573943
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-2-5(11)12/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyHEPPGIMDRLIDJL-UHFFFAOYSA-N
XLogP0.35
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573943) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is COc1c(SCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is HEPPGIMDRLIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-14-6-7(13)9-4-10-8(6)15-3-2-5(11)12/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 230.24 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).