2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

C25H21ClN4O3S — CID 58739843

IUPAC2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-25(2,33-18-10-6-16(26)7-11-18)21(31)14-34-24-20(13-28)22(19(12-27)23(29)30-24)15-4-8-17(32-3)9-5-15/h4-11H,14H2,1-3H3,(H2,29,30)
InChIKeyCDZOJCLGJOTMCH-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.25
Rot. Bonds8

About 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739843) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739843
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-25(2,33-18-10-6-16(26)7-11-18)21(31)14-34-24-20(13-28)22(19(12-27)23(29)30-24)15-4-8-17(32-3)9-5-15/h4-11H,14H2,1-3H3,(H2,29,30)
InChIKeyCDZOJCLGJOTMCH-UHFFFAOYSA-N
XLogP5.25
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739979
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-[[6-amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739843) is 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is CDZOJCLGJOTMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-25(2,33-18-10-6-16(26)7-11-18)21(31)14-34-24-20(13-28)22(19(12-27)23(29)30-24)15-4-8-17(32-3)9-5-15/h4-11H,14H2,1-3H3,(H2,29,30).
What are the key properties of 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 492.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).