ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate

C16H23NO3S — CID 59331577

IUPACethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C(CC1CCOCC1)c1ccc(SC)nc1
InChIInChI=1S/C16H23NO3S/c1-3-20-16(18)14(10-12-6-8-19-9-7-12)13-4-5-15(21-2)17-11-13/h4-5,11-12,14H,3,6-10H2,1-2H3
InChIKeyXRPVVGDSYVHMIZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate

ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate (PubChem CID 59331577) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate
PubChem CID59331577
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C(CC1CCOCC1)c1ccc(SC)nc1
InChIInChI=1S/C16H23NO3S/c1-3-20-16(18)14(10-12-6-8-19-9-7-12)13-4-5-15(21-2)17-11-13/h4-5,11-12,14H,3,6-10H2,1-2H3
InChIKeyXRPVVGDSYVHMIZ-UHFFFAOYSA-N
XLogP3.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(ethylsulfamoyl)phenyl]-3-(oxan-4-yl)propanoate
CID 21094177
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
1-(6-methyl-3-pyridinyl)-2-(oxan-4-yl)ethanol
CID 104823049
methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
CID 67188953
ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
CID 67485838
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
CID 129409435
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
CID 56640460
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
3-(4-ethoxyphenyl)-3-(oxan-4-yl)propan-1-amine
CID 112517181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate (CID 59331577) is ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate is CCOC(=O)C(CC1CCOCC1)c1ccc(SC)nc1.
What is the InChIKey of ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate?
The InChIKey is XRPVVGDSYVHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-20-16(18)14(10-12-6-8-19-9-7-12)13-4-5-15(21-2)17-11-13/h4-5,11-12,14H,3,6-10H2,1-2H3.
What are the key properties of ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate?
ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate has a molecular weight of 309.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 59331577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).