3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide

C25H23N5O2S — CID 23804269

IUPAC3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cccc(OC)c3)c2C#N)cc1
InChIInChI=1S/C25H23N5O2S/c1-3-16-7-9-17(10-8-16)23-20(14-26)24(28)30-25(21(23)15-27)33-12-11-22(31)29-18-5-4-6-19(13-18)32-2/h4-10,13H,3,11-12H2,1-2H3,(H2,28,30)(H,29,31)
InChIKeyDOLLKHSLIOMWIY-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.77
Rot. Bonds8

About 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 23804269) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
PubChem CID23804269
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cccc(OC)c3)c2C#N)cc1
InChIInChI=1S/C25H23N5O2S/c1-3-16-7-9-17(10-8-16)23-20(14-26)24(28)30-25(21(23)15-27)33-12-11-22(31)29-18-5-4-6-19(13-18)32-2/h4-10,13H,3,11-12H2,1-2H3,(H2,28,30)(H,29,31)
InChIKeyDOLLKHSLIOMWIY-UHFFFAOYSA-N
XLogP4.77
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 23945196
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23833063
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 23889273
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53270244
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23861441
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 23945166
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23889419
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23861472

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 23804269) is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide is CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cccc(OC)c3)c2C#N)cc1.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is DOLLKHSLIOMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-16-7-9-17(10-8-16)23-20(14-26)24(28)30-25(21(23)15-27)33-12-11-22(31)29-18-5-4-6-19(13-18)32-2/h4-10,13H,3,11-12H2,1-2H3,(H2,28,30)(H,29,31).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 457.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 23804269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).