3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

C12H12N2O4S — CID 63800317

IUPAC3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C12H12N2O4S/c1-2-13-5-3-9(15)14(12(13)18)7-8-4-6-19-10(8)11(16)17/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyKVTXASBLHDVQBL-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.84
Rot. Bonds4

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

3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63800317) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63800317
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C12H12N2O4S/c1-2-13-5-3-9(15)14(12(13)18)7-8-4-6-19-10(8)11(16)17/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyKVTXASBLHDVQBL-UHFFFAOYSA-N
XLogP0.84
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63800317) is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is CCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O.
What is the InChIKey of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is KVTXASBLHDVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-13-5-3-9(15)14(12(13)18)7-8-4-6-19-10(8)11(16)17/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63800317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).