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

C24H23N5OS — CID 68706205

IUPAC2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
SMILESCN(C)CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H23N5OS/c1-29(2)12-13-30-19-10-8-18(9-11-19)22-20(14-25)23(27)28-24(21(22)15-26)31-16-17-6-4-3-5-7-17/h3-11H,12-13,16H2,1-2H3,(H2,27,28)
InChIKeyFLWCKUQGYRAUDX-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.31
Rot. Bonds8

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

2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 68706205) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
PubChem CID68706205
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
SMILESCN(C)CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H23N5OS/c1-29(2)12-13-30-19-10-8-18(9-11-19)22-20(14-25)23(27)28-24(21(22)15-26)31-16-17-6-4-3-5-7-17/h3-11H,12-13,16H2,1-2H3,(H2,27,28)
InChIKeyFLWCKUQGYRAUDX-UHFFFAOYSA-N
XLogP4.31
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile (CID 68706205) is 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile is CN(C)CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is FLWCKUQGYRAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-29(2)12-13-30-19-10-8-18(9-11-19)22-20(14-25)23(27)28-24(21(22)15-26)31-16-17-6-4-3-5-7-17/h3-11H,12-13,16H2,1-2H3,(H2,27,28).
What are the key properties of 2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile?
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 429.55 g/mol, XLogP of 4.31, 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-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 68706205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).