ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate

C13H14N2O2S — CID 6459233

IUPACethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc2c(c1C#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-11(6-14)10-5-3-4-9(10)7-15-13/h7H,2-5,8H2,1H3
InChIKeyGYWUGNRGAFMGJI-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate

ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate (PubChem CID 6459233) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
PubChem CID6459233
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc2c(c1C#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-11(6-14)10-5-3-4-9(10)7-15-13/h7H,2-5,8H2,1H3
InChIKeyGYWUGNRGAFMGJI-UHFFFAOYSA-N
XLogP2.10
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate (CID 6459233) is ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1ncc2c(c1C#N)CCC2.
What is the InChIKey of ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate?
The InChIKey is GYWUGNRGAFMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-11(6-14)10-5-3-4-9(10)7-15-13/h7H,2-5,8H2,1H3.
What are the key properties of ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate?
ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate has a molecular weight of 262.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6459233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).