3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid

C9H10N2O3S — CID 82235430

IUPAC3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCSC1
InChIInChI=1S/C9H10N2O3S/c12-7(13)9(2-5-15-6-9)11-4-1-3-10-8(11)14/h1,3-4H,2,5-6H2,(H,12,13)
InChIKeySFQUNFDWVNCISW-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.16
Rot. Bonds2

About 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid

3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid (PubChem CID 82235430) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid
PubChem CID82235430
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCSC1
InChIInChI=1S/C9H10N2O3S/c12-7(13)9(2-5-15-6-9)11-4-1-3-10-8(11)14/h1,3-4H,2,5-6H2,(H,12,13)
InChIKeySFQUNFDWVNCISW-UHFFFAOYSA-N
XLogP0.16
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]thiolane-3-carboxylic acid
CID 61689516
4-(2-Oxopyrimidin-1-yl)thiane-4-carboxylic acid
CID 82235078
3-(2-Oxopyrimidin-1-yl)thiane-3-carboxylic acid
CID 82235928

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid (CID 82235430) is 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid is O=C(O)C1(n2cccnc2=O)CCSC1.
What is the InChIKey of 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid?
The InChIKey is SFQUNFDWVNCISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-7(13)9(2-5-15-6-9)11-4-1-3-10-8(11)14/h1,3-4H,2,5-6H2,(H,12,13).
What are the key properties of 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid?
3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopyrimidin-1-yl)thiolane-3-carboxylic acid is sourced from PubChem (CID 82235430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).