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

C19H29ClN2O2S — CID 150312948

IUPAC2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N2CCC2)c1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-3-5-7-15(4-2)14-24-17(23)9-13-25-16-8-10-21-19(18(16)20)22-11-6-12-22/h8,10,15H,3-7,9,11-14H2,1-2H3
InChIKeyGLZXTFMSIHDVFW-UHFFFAOYSA-N
MW384.97 g/mol
LogP5.19
Rot. Bonds11

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

2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate (PubChem CID 150312948) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
PubChem CID150312948
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Name2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N2CCC2)c1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-3-5-7-15(4-2)14-24-17(23)9-13-25-16-8-10-21-19(18(16)20)22-11-6-12-22/h8,10,15H,3-7,9,11-14H2,1-2H3
InChIKeyGLZXTFMSIHDVFW-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
CID 134172886
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
CID 161488423
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate
CID 146477742
3-amino-5-chloro-1H-pyrazine-2-thione;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
CID 163539922

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate (CID 150312948) is 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccnc(N2CCC2)c1Cl.
What is the InChIKey of 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate?
The InChIKey is GLZXTFMSIHDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2S/c1-3-5-7-15(4-2)14-24-17(23)9-13-25-16-8-10-21-19(18(16)20)22-11-6-12-22/h8,10,15H,3-7,9,11-14H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate?
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate has a molecular weight of 384.97 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 150312948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).