2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid

C14H17N3O2S — CID 81061191

IUPAC2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESCc1cc(N2CCSCC2CC(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C14H17N3O2S/c1-9-5-13(12(7-15)10(2)16-9)17-3-4-20-8-11(17)6-14(18)19/h5,11H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyIESGIMOMFBHBAP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.97
Rot. Bonds3

About 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid

2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid (PubChem CID 81061191) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
PubChem CID81061191
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESCc1cc(N2CCSCC2CC(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C14H17N3O2S/c1-9-5-13(12(7-15)10(2)16-9)17-3-4-20-8-11(17)6-14(18)19/h5,11H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyIESGIMOMFBHBAP-UHFFFAOYSA-N
XLogP1.97
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
CID 82904975
3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
CID 81050038
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 81060702
2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382
1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidine-2-carboxylic acid
CID 81050172
1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
CID 81060800
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66443525
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
CID 81049314
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81051197
ethyl 1-(3-cyano-2,6-dimethyl-4-pyridinyl)pyrrolidine-2-carboxylate
CID 81060455
2-[4-(6-chloropyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 114335466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid (CID 81061191) is 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid is Cc1cc(N2CCSCC2CC(=O)O)c(C#N)c(C)n1.
What is the InChIKey of 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is IESGIMOMFBHBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-5-13(12(7-15)10(2)16-9)17-3-4-20-8-11(17)6-14(18)19/h5,11H,3-4,6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 81061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).