ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate

C20H29NO3S — CID 10642480

IUPACethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2CCCC2)nc(CC)c(C(=O)SCC)c1CC
InChIInChI=1S/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3
InChIKeyGPULGBDNHJVEJE-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.93
Rot. Bonds7

About ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate

ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate (PubChem CID 10642480) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
PubChem CID10642480
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Nameethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2CCCC2)nc(CC)c(C(=O)SCC)c1CC
InChIInChI=1S/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3
InChIKeyGPULGBDNHJVEJE-UHFFFAOYSA-N
XLogP4.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate (CID 10642480) is ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate is CCOC(=O)c1c(C2CCCC2)nc(CC)c(C(=O)SCC)c1CC.
What is the InChIKey of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The InChIKey is GPULGBDNHJVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate has a molecular weight of 363.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate is sourced from PubChem (CID 10642480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).