ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate

C16H19N3O2S — CID 142471308

IUPACethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCCC2)n1-c1cccnc1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)14-11-18-16(22-13-7-3-4-8-13)19(14)12-6-5-9-17-10-12/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyUUXHXVWMWZSIOZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate

ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate (PubChem CID 142471308) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate
PubChem CID142471308
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCCC2)n1-c1cccnc1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)14-11-18-16(22-13-7-3-4-8-13)19(14)12-6-5-9-17-10-12/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyUUXHXVWMWZSIOZ-UHFFFAOYSA-N
XLogP3.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate (CID 142471308) is ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate is CCOC(=O)c1cnc(SC2CCCC2)n1-c1cccnc1.
What is the InChIKey of ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate?
The InChIKey is UUXHXVWMWZSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-15(20)14-11-18-16(22-13-7-3-4-8-13)19(14)12-6-5-9-17-10-12/h5-6,9-11,13H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate?
ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopentylsulfanyl-3-pyridin-3-ylimidazole-4-carboxylate is sourced from PubChem (CID 142471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).