2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate

C21H31N3O3S — CID 168832102

IUPAC2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N2CC(C#N)(CO)C2)c1
InChIInChI=1S/C21H31N3O3S/c1-3-5-6-17(4-2)12-27-20(26)8-10-28-18-7-9-23-19(11-18)24-14-21(13-22,15-24)16-25/h7,9,11,17,25H,3-6,8,10,12,14-16H2,1-2H3
InChIKeyWBYHQFKKOWIOHI-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.65
Rot. Bonds12

About 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate

2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate (PubChem CID 168832102) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
PubChem CID168832102
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N2CC(C#N)(CO)C2)c1
InChIInChI=1S/C21H31N3O3S/c1-3-5-6-17(4-2)12-27-20(26)8-10-28-18-7-9-23-19(11-18)24-14-21(13-22,15-24)16-25/h7,9,11,17,25H,3-6,8,10,12,14-16H2,1-2H3
InChIKeyWBYHQFKKOWIOHI-UHFFFAOYSA-N
XLogP3.65
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
CID 134172886
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
CID 86613823
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate (CID 168832102) is 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccnc(N2CC(C#N)(CO)C2)c1.
What is the InChIKey of 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate?
The InChIKey is WBYHQFKKOWIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-3-5-6-17(4-2)12-27-20(26)8-10-28-18-7-9-23-19(11-18)24-14-21(13-22,15-24)16-25/h7,9,11,17,25H,3-6,8,10,12,14-16H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate?
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate has a molecular weight of 405.56 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 168832102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).