(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C13H15NO2S — CID 122272689

IUPAC(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1cccc(C(=O)N2CC3CC2CS3)c1
InChIInChI=1S/C13H15NO2S/c1-16-11-4-2-3-9(5-11)13(15)14-7-12-6-10(14)8-17-12/h2-5,10,12H,6-8H2,1H3
InChIKeySDXMTQHNEJENPL-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.03
Rot. Bonds2

About (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272689) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272689
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1cccc(C(=O)N2CC3CC2CS3)c1
InChIInChI=1S/C13H15NO2S/c1-16-11-4-2-3-9(5-11)13(15)14-7-12-6-10(14)8-17-12/h2-5,10,12H,6-8H2,1H3
InChIKeySDXMTQHNEJENPL-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160489
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 126851315
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3284316
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160424
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122270172
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272689) is (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is COc1cccc(C(=O)N2CC3CC2CS3)c1.
What is the InChIKey of (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is SDXMTQHNEJENPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-11-4-2-3-9(5-11)13(15)14-7-12-6-10(14)8-17-12/h2-5,10,12H,6-8H2,1H3.
What are the key properties of (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 249.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).