[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C18H22N2O4S — CID 2571237

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C
InChIInChI=1S/C18H22N2O4S/c1-12-10-15(13(2)20(12)8-9-23-3)16(21)11-24-18(22)14-6-5-7-19-17(14)25-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJGGLJBZLPIRDPG-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.91
Rot. Bonds8

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2571237) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2571237
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C
InChIInChI=1S/C18H22N2O4S/c1-12-10-15(13(2)20(12)8-9-23-3)16(21)11-24-18(22)14-6-5-7-19-17(14)25-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJGGLJBZLPIRDPG-UHFFFAOYSA-N
XLogP2.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2571237) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is JGGLJBZLPIRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12-10-15(13(2)20(12)8-9-23-3)16(21)11-24-18(22)14-6-5-7-19-17(14)25-4/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2571237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).