2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid

C11H10N2O4S — CID 79873777

IUPAC2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid
SMILESCC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H10N2O4S/c1-6(8-3-2-4-18-8)13-5-7(10(15)16)9(14)12-11(13)17/h2-6H,1H3,(H,15,16)(H,12,14,17)
InChIKeyGAGULPNFYSXKIJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.91
Rot. Bonds3

About 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid (PubChem CID 79873777) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid
PubChem CID79873777
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid
SMILESCC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H10N2O4S/c1-6(8-3-2-4-18-8)13-5-7(10(15)16)9(14)12-11(13)17/h2-6H,1H3,(H,15,16)(H,12,14,17)
InChIKeyGAGULPNFYSXKIJ-UHFFFAOYSA-N
XLogP0.91
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821959
2,4-Dioxo-3-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 71778749
3-[5-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 78945073
3-[2-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 78945075
3-[5-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 78945082
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821936
5-Methyl-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
CID 54395692
1,3-Dimethyl-5-[(thiophen-2-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 28669312
1,3-dimethyl-5-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrimidine-2,4-dione
CID 28684262
1,3-dimethyl-5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]pyrimidine-2,4-dione
CID 28684264
1,3-Dimethyl-5-[(1-thiophen-2-ylethylamino)methyl]pyrimidine-2,4-dione
CID 43206075
(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43527723

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid (CID 79873777) is 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid is CC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid?
The InChIKey is GAGULPNFYSXKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-6(8-3-2-4-18-8)13-5-7(10(15)16)9(14)12-11(13)17/h2-6H,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(1-thiophen-2-ylethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79873777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).