3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C14H18N2O4S — CID 171974031

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCOc1ncc(C2=CC3CCCC(C2)S3(=O)=O)c(OC)n1
InChIInChI=1S/C14H18N2O4S/c1-19-13-12(8-15-14(16-13)20-2)9-6-10-4-3-5-11(7-9)21(10,17)18/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyIYXCJDIYWKCPCV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.62
Rot. Bonds3

About 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974031) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974031
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCOc1ncc(C2=CC3CCCC(C2)S3(=O)=O)c(OC)n1
InChIInChI=1S/C14H18N2O4S/c1-19-13-12(8-15-14(16-13)20-2)9-6-10-4-3-5-11(7-9)21(10,17)18/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyIYXCJDIYWKCPCV-UHFFFAOYSA-N
XLogP1.62
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974031) is 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is COc1ncc(C2=CC3CCCC(C2)S3(=O)=O)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is IYXCJDIYWKCPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-19-13-12(8-15-14(16-13)20-2)9-6-10-4-3-5-11(7-9)21(10,17)18/h6,8,10-11H,3-5,7H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 310.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).