3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

C13H14N2O4S — CID 63800328

IUPAC3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C13H14N2O4S/c1-2-5-14-6-3-10(16)15(13(14)19)8-9-4-7-20-11(9)12(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,17,18)
InChIKeyIVIQMDRVWPGWNO-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.23
Rot. Bonds5

About 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63800328) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63800328
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C13H14N2O4S/c1-2-5-14-6-3-10(16)15(13(14)19)8-9-4-7-20-11(9)12(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,17,18)
InChIKeyIVIQMDRVWPGWNO-UHFFFAOYSA-N
XLogP1.23
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63800328) is 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is CCCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O.
What is the InChIKey of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is IVIQMDRVWPGWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-5-14-6-3-10(16)15(13(14)19)8-9-4-7-20-11(9)12(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,17,18).
What are the key properties of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).