ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate

C16H17NO2S — CID 3336540

IUPACethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCc1ccc(C)cc1
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)14-5-4-10-17-15(14)20-11-13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3
InChIKeyMQZVBVFNYCXYPG-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate

ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 3336540) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID3336540
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCc1ccc(C)cc1
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)14-5-4-10-17-15(14)20-11-13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3
InChIKeyMQZVBVFNYCXYPG-UHFFFAOYSA-N
XLogP3.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
CID 24693927
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55912878
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate (CID 3336540) is ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1SCc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is MQZVBVFNYCXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-19-16(18)14-5-4-10-17-15(14)20-11-13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate?
ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 3336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).