N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide

C18H19N3O2S — CID 56784294

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2ccc(SC)nc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-3-23-16-8-6-15(7-9-16)21(12-4-11-19)18(22)14-5-10-17(24-2)20-13-14/h5-10,13H,3-4,12H2,1-2H3
InChIKeyGLWQBQINFNPQAS-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.76
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide (PubChem CID 56784294) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide
PubChem CID56784294
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2ccc(SC)nc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-3-23-16-8-6-15(7-9-16)21(12-4-11-19)18(22)14-5-10-17(24-2)20-13-14/h5-10,13H,3-4,12H2,1-2H3
InChIKeyGLWQBQINFNPQAS-UHFFFAOYSA-N
XLogP3.76
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide (CID 56784294) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2ccc(SC)nc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide?
The InChIKey is GLWQBQINFNPQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-23-16-8-6-15(7-9-16)21(12-4-11-19)18(22)14-5-10-17(24-2)20-13-14/h5-10,13H,3-4,12H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 56784294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).