5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H16N2O2S2 — CID 80715795

IUPAC5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CC4CCC3O4)c(=O)c2c1C
InChIInChI=1S/C14H16N2O2S2/c1-6-7(2)20-12-11(6)13(17)16(14(19)15-12)9-5-8-3-4-10(9)18-8/h8-10H,3-5H2,1-2H3,(H,15,19)
InChIKeyPDBCADBKQHFFBQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.23
Rot. Bonds1

About 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 80715795) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID80715795
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CC4CCC3O4)c(=O)c2c1C
InChIInChI=1S/C14H16N2O2S2/c1-6-7(2)20-12-11(6)13(17)16(14(19)15-12)9-5-8-3-4-10(9)18-8/h8-10H,3-5H2,1-2H3,(H,15,19)
InChIKeyPDBCADBKQHFFBQ-UHFFFAOYSA-N
XLogP3.23
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.23
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 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 80715795) is 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C3CC4CCC3O4)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PDBCADBKQHFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-6-7(2)20-12-11(6)13(17)16(14(19)15-12)9-5-8-3-4-10(9)18-8/h8-10H,3-5H2,1-2H3,(H,15,19).
What are the key properties of 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 308.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 80715795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).