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

C10H12N2O3S — CID 82235928

IUPAC3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCCSC1
InChIInChI=1S/C10H12N2O3S/c13-8(14)10(3-1-6-16-7-10)12-5-2-4-11-9(12)15/h2,4-5H,1,3,6-7H2,(H,13,14)
InChIKeyITCIMCUINXTUSS-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.55
Rot. Bonds2

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

3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid (PubChem CID 82235928) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid
PubChem CID82235928
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCCSC1
InChIInChI=1S/C10H12N2O3S/c13-8(14)10(3-1-6-16-7-10)12-5-2-4-11-9(12)15/h2,4-5H,1,3,6-7H2,(H,13,14)
InChIKeyITCIMCUINXTUSS-UHFFFAOYSA-N
XLogP0.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Oxopyrimidin-1-yl)thiane-4-carboxylic acid
CID 82235078
3-(2-Oxopyrimidin-1-yl)thiolane-3-carboxylic acid
CID 82235430
2-Methyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 114989456

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid?
The IUPAC name of 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid (CID 82235928) is 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid?
The canonical SMILES for 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid is O=C(O)C1(n2cccnc2=O)CCCSC1.
What is the InChIKey of 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid?
The InChIKey is ITCIMCUINXTUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-8(14)10(3-1-6-16-7-10)12-5-2-4-11-9(12)15/h2,4-5H,1,3,6-7H2,(H,13,14).
What are the key properties of 3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid?
3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 0.55, 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)thiane-3-carboxylic acid is sourced from PubChem (CID 82235928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).