[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate

C15H22N2O5S — CID 178006585

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate
SMILESCOC(COC(=O)C1CCCS1)CC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O5S/c1-10(17-6-5-13(18)16-15(17)20)8-11(21-2)9-22-14(19)12-4-3-7-23-12/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,18,20)
InChIKeyRICSOTVNMVAHJG-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.94
Rot. Bonds7

About [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate (PubChem CID 178006585) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate
PubChem CID178006585
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate
SMILESCOC(COC(=O)C1CCCS1)CC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O5S/c1-10(17-6-5-13(18)16-15(17)20)8-11(21-2)9-22-14(19)12-4-3-7-23-12/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,18,20)
InChIKeyRICSOTVNMVAHJG-UHFFFAOYSA-N
XLogP0.94
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
CID 172580602
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopropane-1-carboxylate
CID 178006600
2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
CID 172580747
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
CID 172580838
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
CID 64868893
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
1-(1-hydroxybut-2-enyl)pyrimidine-2,4-dione
CID 66841272

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate (CID 178006585) is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate is COC(COC(=O)C1CCCS1)CC(C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate?
The InChIKey is RICSOTVNMVAHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(17-6-5-13(18)16-15(17)20)8-11(21-2)9-22-14(19)12-4-3-7-23-12/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,18,20).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate?
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxypentyl] thiolane-2-carboxylate is sourced from PubChem (CID 178006585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).