2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C8H10N2O4S — CID 114573953

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-4(8(12)13)15-7-5(14-2)6(11)9-3-10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyNNOLITVHINHFQM-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.34
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573953) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573953
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-4(8(12)13)15-7-5(14-2)6(11)9-3-10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyNNOLITVHINHFQM-UHFFFAOYSA-N
XLogP0.34
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573953) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is COc1c(SC(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is NNOLITVHINHFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-4(8(12)13)15-7-5(14-2)6(11)9-3-10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 230.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).