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

C13H14N2O2S — CID 605145

IUPACethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-10(7-14)6-9-4-3-5-11(9)15-13/h6H,2-5,8H2,1H3
InChIKeyWEGXSDWVVYKADR-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 605145) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
PubChem CID605145
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-10(7-14)6-9-4-3-5-11(9)15-13/h6H,2-5,8H2,1H3
InChIKeyWEGXSDWVVYKADR-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

Analyze ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
CID 6459233
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (CID 605145) is ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(cc1C#N)CCC2.
What is the InChIKey of ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is WEGXSDWVVYKADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-17-12(16)8-18-13-10(7-14)6-9-4-3-5-11(9)15-13/h6H,2-5,8H2,1H3.
What are the key properties of ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-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-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 605145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).