3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide

C25H23N5O3S — CID 66631266

IUPAC3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C25H23N5O3S/c1-2-29-24(32)18-5-3-4-16(12-18)15-34-25-21(14-27)22(20(13-26)23(28)30-25)17-6-8-19(9-7-17)33-11-10-31/h3-9,12,31H,2,10-11,15H2,1H3,(H2,28,30)(H,29,32)
InChIKeyHMMOUVZGNJOHPL-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.49
Rot. Bonds9

About 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide

3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide (PubChem CID 66631266) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
PubChem CID66631266
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C25H23N5O3S/c1-2-29-24(32)18-5-3-4-16(12-18)15-34-25-21(14-27)22(20(13-26)23(28)30-25)17-6-8-19(9-7-17)33-11-10-31/h3-9,12,31H,2,10-11,15H2,1H3,(H2,28,30)(H,29,32)
InChIKeyHMMOUVZGNJOHPL-UHFFFAOYSA-N
XLogP3.49
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 88983227
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-6-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 24830466
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815
3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66672233
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(1H-indol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 169151780
ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
CID 87545076
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229589
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229641

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide (CID 66631266) is 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The InChIKey is HMMOUVZGNJOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-29-24(32)18-5-3-4-16(12-18)15-34-25-21(14-27)22(20(13-26)23(28)30-25)17-6-8-19(9-7-17)33-11-10-31/h3-9,12,31H,2,10-11,15H2,1H3,(H2,28,30)(H,29,32).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide has a molecular weight of 473.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide is sourced from PubChem (CID 66631266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).