methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C11H8N2O5S — CID 135723517

IUPACmethyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2C=O)[nH]c(=O)c1O
InChIInChI=1S/C11H8N2O5S/c1-18-11(17)6-7(15)10(16)13-9(12-6)8-5(4-14)2-3-19-8/h2-4,15H,1H3,(H,12,13,16)
InChIKeyMHLQQFJVGPJERZ-UHFFFAOYSA-N
MW280.26 g/mol
LogP0.80
Rot. Bonds3

About methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135723517) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135723517
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Namemethyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2C=O)[nH]c(=O)c1O
InChIInChI=1S/C11H8N2O5S/c1-18-11(17)6-7(15)10(16)13-9(12-6)8-5(4-14)2-3-19-8/h2-4,15H,1H3,(H,12,13,16)
InChIKeyMHLQQFJVGPJERZ-UHFFFAOYSA-N
XLogP0.80
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135723517) is methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2sccc2C=O)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is MHLQQFJVGPJERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c1-18-11(17)6-7(15)10(16)13-9(12-6)8-5(4-14)2-3-19-8/h2-4,15H,1H3,(H,12,13,16).
What are the key properties of methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 280.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135723517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).