1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

C13H14N2O4S — CID 79873550

IUPAC1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccc(CC(C)n2cc(C(=O)O)c(=O)[nH]c2=O)s1
InChIInChI=1S/C13H14N2O4S/c1-7(5-9-4-3-8(2)20-9)15-6-10(12(17)18)11(16)14-13(15)19/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyYEKPIXMYOBUGML-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.41
Rot. Bonds4

About 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79873550) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79873550
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccc(CC(C)n2cc(C(=O)O)c(=O)[nH]c2=O)s1
InChIInChI=1S/C13H14N2O4S/c1-7(5-9-4-3-8(2)20-9)15-6-10(12(17)18)11(16)14-13(15)19/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyYEKPIXMYOBUGML-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 79873550) is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1ccc(CC(C)n2cc(C(=O)O)c(=O)[nH]c2=O)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is YEKPIXMYOBUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-7(5-9-4-3-8(2)20-9)15-6-10(12(17)18)11(16)14-13(15)19/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,14,16,19).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79873550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).