[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C20H24N2O4S — CID 3918060

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C20H24N2O4S/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)18(23)12-26-20(24)16-7-4-8-21-19(16)27-3/h4,7-8,10,15H,5-6,9,11-12H2,1-3H3
InChIKeyBAWGWFXFRMGOEJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.44
Rot. Bonds7

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 3918060) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID3918060
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C20H24N2O4S/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)18(23)12-26-20(24)16-7-4-8-21-19(16)27-3/h4,7-8,10,15H,5-6,9,11-12H2,1-3H3
InChIKeyBAWGWFXFRMGOEJ-UHFFFAOYSA-N
XLogP3.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 3918060) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is BAWGWFXFRMGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)18(23)12-26-20(24)16-7-4-8-21-19(16)27-3/h4,7-8,10,15H,5-6,9,11-12H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3918060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).