2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide

C17H20N2O2S — CID 2517314

IUPAC2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-2-21-17-15(10-6-11-19-17)16(20)18-12-7-13-22-14-8-4-3-5-9-14/h3-6,8-11H,2,7,12-13H2,1H3,(H,18,20)
InChIKeyISZBPJFPKHNZFJ-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.39
Rot. Bonds8

About 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide

2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide (PubChem CID 2517314) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide
PubChem CID2517314
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-2-21-17-15(10-6-11-19-17)16(20)18-12-7-13-22-14-8-4-3-5-9-14/h3-6,8-11H,2,7,12-13H2,1H3,(H,18,20)
InChIKeyISZBPJFPKHNZFJ-UHFFFAOYSA-N
XLogP3.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide?
The IUPAC name of 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide (CID 2517314) is 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide is CCOc1ncccc1C(=O)NCCCSc1ccccc1.
What is the InChIKey of 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide?
The InChIKey is ISZBPJFPKHNZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-2-21-17-15(10-6-11-19-17)16(20)18-12-7-13-22-14-8-4-3-5-9-14/h3-6,8-11H,2,7,12-13H2,1H3,(H,18,20).
What are the key properties of 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide?
2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 2517314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).