methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate

C10H8N2O4S — CID 135446971

IUPACmethyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)
InChIKeyQAIMSDCSXBBWEK-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.99
Rot. Bonds2

About methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate

methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate (PubChem CID 135446971) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
PubChem CID135446971
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Namemethyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)
InChIKeyQAIMSDCSXBBWEK-UHFFFAOYSA-N
XLogP0.99
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate (CID 135446971) is methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The InChIKey is QAIMSDCSXBBWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14).
What are the key properties of methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate has a molecular weight of 252.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).