2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

C22H17Cl2N3O3S — CID 1004316

IUPAC2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1OC
InChIInChI=1S/C22H17Cl2N3O3S/c1-29-19-8-4-13(9-20(19)30-2)17-7-3-14(11-25)22(27-17)31-12-21(28)26-18-10-15(23)5-6-16(18)24/h3-10H,12H2,1-2H3,(H,26,28)
InChIKeyZYODUDIQQOOBLE-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.68
Rot. Bonds7

About 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 1004316) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
PubChem CID1004316
Molecular FormulaC22H17Cl2N3O3S
Molecular Weight474.37 g/mol
Exact Mass473.04
IUPAC Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1OC
InChIInChI=1S/C22H17Cl2N3O3S/c1-29-19-8-4-13(9-20(19)30-2)17-7-3-14(11-25)22(27-17)31-12-21(28)26-18-10-15(23)5-6-16(18)24/h3-10H,12H2,1-2H3,(H,26,28)
InChIKeyZYODUDIQQOOBLE-UHFFFAOYSA-N
XLogP5.68
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3128548
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1210911
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 3165685
N-(4-chlorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502633
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 41376788
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 1004316) is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1OC.
What is the InChIKey of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The InChIKey is ZYODUDIQQOOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S/c1-29-19-8-4-13(9-20(19)30-2)17-7-3-14(11-25)22(27-17)31-12-21(28)26-18-10-15(23)5-6-16(18)24/h3-10H,12H2,1-2H3,(H,26,28).
What are the key properties of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 474.37 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 1004316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).