2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C23H20N4O2S — CID 176710001

IUPAC2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C23H20N4O2S/c1-28-11-12-29-18-9-7-17(8-10-18)21-19(13-24)22(26)27-23(20(21)14-25)30-15-16-5-3-2-4-6-16/h2-10H,11-12,15H2,1H3,(H2,26,27)
InChIKeyLYBLZMLXWKNOOV-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.39
Rot. Bonds8

About 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 176710001) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID176710001
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C23H20N4O2S/c1-28-11-12-29-18-9-7-17(8-10-18)21-19(13-24)22(26)27-23(20(21)14-25)30-15-16-5-3-2-4-6-16/h2-10H,11-12,15H2,1H3,(H2,26,27)
InChIKeyLYBLZMLXWKNOOV-UHFFFAOYSA-N
XLogP4.39
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
CID 66631266
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(2-methyl-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 24830628
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-4-(4-ethoxyphenyl)-6-(furan-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622191
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 176710001) is 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is LYBLZMLXWKNOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-28-11-12-29-18-9-7-17(8-10-18)21-19(13-24)22(26)27-23(20(21)14-25)30-15-16-5-3-2-4-6-16/h2-10H,11-12,15H2,1H3,(H2,26,27).
What are the key properties of 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 416.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).