1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid

C13H14N2O4S — CID 79874251

IUPAC1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(C)C(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)10(9-4-3-5-20-9)15-6-8(12(17)18)11(16)14-13(15)19/h3-7,10H,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyHDMWSELZLRIAOD-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.54
Rot. Bonds4

About 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79874251) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79874251
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(C)C(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)10(9-4-3-5-20-9)15-6-8(12(17)18)11(16)14-13(15)19/h3-7,10H,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyHDMWSELZLRIAOD-UHFFFAOYSA-N
XLogP1.54
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 79874251) is 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid is CC(C)C(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is HDMWSELZLRIAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-7(2)10(9-4-3-5-20-9)15-6-8(12(17)18)11(16)14-13(15)19/h3-7,10H,1-2H3,(H,17,18)(H,14,16,19).
What are the key properties of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).