1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C12H12N2O4S — CID 114136258

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCc1ccc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H12N2O4S/c1-2-7-3-4-8(19-7)5-14-6-9(11(16)17)10(15)13-12(14)18/h3-4,6H,2,5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyMIHQMZGJWYRNFE-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.91
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 114136258) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID114136258
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCc1ccc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H12N2O4S/c1-2-7-3-4-8(19-7)5-14-6-9(11(16)17)10(15)13-12(14)18/h3-4,6H,2,5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyMIHQMZGJWYRNFE-UHFFFAOYSA-N
XLogP0.91
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 114136258) is 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is CCc1ccc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is MIHQMZGJWYRNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-7-3-4-8(19-7)5-14-6-9(11(16)17)10(15)13-12(14)18/h3-4,6H,2,5H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 114136258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).