3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H16N2O2S2 — CID 83028671

IUPAC3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(C)CC(n2c(=S)[nH]c3ccsc3c2=O)CCO1
InChIInChI=1S/C13H16N2O2S2/c1-13(2)7-8(3-5-17-13)15-11(16)10-9(4-6-19-10)14-12(15)18/h4,6,8H,3,5,7H2,1-2H3,(H,14,18)
InChIKeyNDLUQKHFHHSCCZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.25
Rot. Bonds1

About 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 83028671) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID83028671
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(C)CC(n2c(=S)[nH]c3ccsc3c2=O)CCO1
InChIInChI=1S/C13H16N2O2S2/c1-13(2)7-8(3-5-17-13)15-11(16)10-9(4-6-19-10)14-12(15)18/h4,6,8H,3,5,7H2,1-2H3,(H,14,18)
InChIKeyNDLUQKHFHHSCCZ-UHFFFAOYSA-N
XLogP3.25
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 83028671) is 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC1(C)CC(n2c(=S)[nH]c3ccsc3c2=O)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NDLUQKHFHHSCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-13(2)7-8(3-5-17-13)15-11(16)10-9(4-6-19-10)14-12(15)18/h4,6,8H,3,5,7H2,1-2H3,(H,14,18).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 296.42 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 83028671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).