(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C14H17NO2S — CID 171950288

IUPAC(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C14H17NO2S/c1-9-4-5-15-13(6-9)14(16)10-7-11-2-3-12(8-10)18(11)17/h4-6,10-12H,2-3,7-8H2,1H3
InChIKeySPUGIHLLWBZLNG-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.26
Rot. Bonds2

About (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171950288) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171950288
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C14H17NO2S/c1-9-4-5-15-13(6-9)14(16)10-7-11-2-3-12(8-10)18(11)17/h4-6,10-12H,2-3,7-8H2,1H3
InChIKeySPUGIHLLWBZLNG-UHFFFAOYSA-N
XLogP2.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl)-(4-methyl-2-pyridinyl)methanone
CID 64774798
(3,4-dimethylcyclohexyl)-(4-methyl-2-pyridinyl)methanone
CID 64740028
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
(6-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950338
(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950618
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
tert-butyl 3-(4-methylpyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950293
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950643
5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171944124
(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941788

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171950288) is (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1ccnc(C(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is SPUGIHLLWBZLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-4-5-15-13(6-9)14(16)10-7-11-2-3-12(8-10)18(11)17/h4-6,10-12H,2-3,7-8H2,1H3.
What are the key properties of (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 263.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171950288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).