[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C16H15NO4S — CID 2358127

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C16H15NO4S/c1-20-12-7-5-11(6-8-12)14(18)10-21-16(19)13-4-3-9-17-15(13)22-2/h3-9H,10H2,1-2H3
InChIKeyAZWUAFUOOWDETE-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.85
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2358127) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2358127
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C16H15NO4S/c1-20-12-7-5-11(6-8-12)14(18)10-21-16(19)13-4-3-9-17-15(13)22-2/h3-9H,10H2,1-2H3
InChIKeyAZWUAFUOOWDETE-UHFFFAOYSA-N
XLogP2.85
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2358127) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is COc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is AZWUAFUOOWDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-12-7-5-11(6-8-12)14(18)10-21-16(19)13-4-3-9-17-15(13)22-2/h3-9H,10H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2358127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).