O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate

C13H14N2O2S — CID 11837620

IUPACO-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate
SMILESCCOC(=S)c1cc2c(nc1OCC#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-16-13(18)10-8-9-4-3-5-11(9)15-12(10)17-7-6-14/h8H,2-5,7H2,1H3
InChIKeyFAMSVBXITYVJEI-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.18
Rot. Bonds4

About O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate

O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate (PubChem CID 11837620) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate.

Molecular Properties

Compound NameO-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate
PubChem CID11837620
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameO-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate
SMILESCCOC(=S)c1cc2c(nc1OCC#N)CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-16-13(18)10-8-9-4-3-5-11(9)15-12(10)17-7-6-14/h8H,2-5,7H2,1H3
InChIKeyFAMSVBXITYVJEI-UHFFFAOYSA-N
XLogP2.18
TPSA55.14 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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate?
The IUPAC name of O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate (CID 11837620) is O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate.
What is the SMILES notation for O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate?
The canonical SMILES for O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate is CCOC(=S)c1cc2c(nc1OCC#N)CCC2.
What is the InChIKey of O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate?
The InChIKey is FAMSVBXITYVJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-16-13(18)10-8-9-4-3-5-11(9)15-12(10)17-7-6-14/h8H,2-5,7H2,1H3.
What are the key properties of O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate?
O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate has a molecular weight of 262.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(cyanomethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioate is sourced from PubChem (CID 11837620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).