3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H19NO4S — CID 171957711

IUPAC3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cccnc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H19NO4S/c1-19-12-6-3-7-15-13(12)14(16)8-10-4-2-5-11(9-14)20(10,17)18/h3,6-7,10-11,16H,2,4-5,8-9H2,1H3
InChIKeyLCOMTTFGQOFEFW-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.41
Rot. Bonds2

About 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957711) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957711
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cccnc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H19NO4S/c1-19-12-6-3-7-15-13(12)14(16)8-10-4-2-5-11(9-14)20(10,17)18/h3,6-7,10-11,16H,2,4-5,8-9H2,1H3
InChIKeyLCOMTTFGQOFEFW-UHFFFAOYSA-N
XLogP1.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171957711) is 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is COc1cccnc1C1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is LCOMTTFGQOFEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-12-6-3-7-15-13(12)14(16)8-10-4-2-5-11(9-14)20(10,17)18/h3,6-7,10-11,16H,2,4-5,8-9H2,1H3.
What are the key properties of 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 297.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).