[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate

C18H16N2O2S — CID 175586936

IUPAC[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate
SMILESCCSc1cccnc1C(=O)Oc1ccccc1C1(C#N)CC1
InChIInChI=1S/C18H16N2O2S/c1-2-23-15-8-5-11-20-16(15)17(21)22-14-7-4-3-6-13(14)18(12-19)9-10-18/h3-8,11H,2,9-10H2,1H3
InChIKeyDMTFNTQMAVHRTD-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.97
Rot. Bonds5

About [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate

[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate (PubChem CID 175586936) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate
PubChem CID175586936
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate
SMILESCCSc1cccnc1C(=O)Oc1ccccc1C1(C#N)CC1
InChIInChI=1S/C18H16N2O2S/c1-2-23-15-8-5-11-20-16(15)17(21)22-14-7-4-3-6-13(14)18(12-19)9-10-18/h3-8,11H,2,9-10H2,1H3
InChIKeyDMTFNTQMAVHRTD-UHFFFAOYSA-N
XLogP3.97
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate?
The IUPAC name of [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate (CID 175586936) is [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate?
The canonical SMILES for [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate is CCSc1cccnc1C(=O)Oc1ccccc1C1(C#N)CC1.
What is the InChIKey of [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate?
The InChIKey is DMTFNTQMAVHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-23-15-8-5-11-20-16(15)17(21)22-14-7-4-3-6-13(14)18(12-19)9-10-18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate?
[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 175586936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).