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

C15H19NO4S — CID 171943438

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H19NO4S/c1-20-15-13(6-3-7-16-15)14(17)10-8-11-4-2-5-12(9-10)21(11,18)19/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyHGXULZPJHNPTSF-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.02
Rot. Bonds3

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

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone (PubChem CID 171943438) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
PubChem CID171943438
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H19NO4S/c1-20-15-13(6-3-7-16-15)14(17)10-8-11-4-2-5-12(9-10)21(11,18)19/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyHGXULZPJHNPTSF-UHFFFAOYSA-N
XLogP2.02
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

(2-methoxy-3-pyridinyl)-(thiolan-3-yl)methanone
CID 130543309
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941789
(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940355
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950619
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
CID 171941871
[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947736
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methoxy-3-pyridinyl)methanone
CID 63763799
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171943861
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
CID 171937495
(2S,3aR,7aR)-1-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118091

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone (CID 171943438) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is HGXULZPJHNPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-15-13(6-3-7-16-15)14(17)10-8-11-4-2-5-12(9-10)21(11,18)19/h3,6-7,10-12H,2,4-5,8-9H2,1H3.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 309.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 171943438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).