3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid

C12H16N2O2S — CID 105062840

IUPAC3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid
SMILESCCC1CN(c2cnccc2C(=O)O)CCS1
InChIInChI=1S/C12H16N2O2S/c1-2-9-8-14(5-6-17-9)11-7-13-4-3-10(11)12(15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFDTRVCZKHSWLBT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.11
Rot. Bonds3

About 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid

3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid (PubChem CID 105062840) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid
PubChem CID105062840
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid
SMILESCCC1CN(c2cnccc2C(=O)O)CCS1
InChIInChI=1S/C12H16N2O2S/c1-2-9-8-14(5-6-17-9)11-7-13-4-3-10(11)12(15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFDTRVCZKHSWLBT-UHFFFAOYSA-N
XLogP2.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 105062852
3-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 114288669
3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
CID 113269749
3-[3-(dimethylamino)piperidin-1-yl]pyridine-4-carboxylic acid
CID 114288772
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboxylic acid
CID 114288777
3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107877070
methyl 2-(2-ethylthiomorpholin-4-yl)pyridine-3-carboxylate
CID 75522930
1-[2-(2-ethylthiomorpholin-4-yl)-6-fluorophenyl]ethanone
CID 115658685
1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
CID 115658692
3-(3,3-dimethylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 114288722
3-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carboxylic acid
CID 105062780
3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carboxylic acid
CID 105062773

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid (CID 105062840) is 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid is CCC1CN(c2cnccc2C(=O)O)CCS1.
What is the InChIKey of 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
The InChIKey is FDTRVCZKHSWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-9-8-14(5-6-17-9)11-7-13-4-3-10(11)12(15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid?
3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 105062840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).