5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid

C9H6N2O4S — CID 135434702

IUPAC5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccsc2)[nH]c(=O)c1O
InChIInChI=1S/C9H6N2O4S/c12-6-5(9(14)15)10-7(11-8(6)13)4-1-2-16-3-4/h1-3,12H,(H,14,15)(H,10,11,13)
InChIKeyMXYHVCGSAGUWGP-UHFFFAOYSA-N
MW238.22 g/mol
LogP0.90
Rot. Bonds2

About 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434702) has the molecular formula C9H6N2O4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid
PubChem CID135434702
Molecular FormulaC9H6N2O4S
Molecular Weight238.22 g/mol
Exact Mass238.00
IUPAC Name5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccsc2)[nH]c(=O)c1O
InChIInChI=1S/C9H6N2O4S/c12-6-5(9(14)15)10-7(11-8(6)13)4-1-2-16-3-4/h1-3,12H,(H,14,15)(H,10,11,13)
InChIKeyMXYHVCGSAGUWGP-UHFFFAOYSA-N
XLogP0.90
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid (CID 135434702) is 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2ccsc2)[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid?
The InChIKey is MXYHVCGSAGUWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S/c12-6-5(9(14)15)10-7(11-8(6)13)4-1-2-16-3-4/h1-3,12H,(H,14,15)(H,10,11,13).
What are the key properties of 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid has a molecular weight of 238.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).