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

C29H22Cl3N3O3S — CID 3128548

IUPAC2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2C#N)cc1OC
InChIInChI=1S/C29H22Cl3N3O3S/c1-16-4-6-17(7-5-16)24-13-20(18-8-9-25(37-2)26(10-18)38-3)21(14-33)29(34-24)39-15-27(36)35-28-22(31)11-19(30)12-23(28)32/h4-13H,15H2,1-3H3,(H,35,36)
InChIKeyDBVPADKRQSLOJK-UHFFFAOYSA-N
MW598.94 g/mol
LogP8.30
Rot. Bonds8

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

2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 3128548) has the molecular formula C29H22Cl3N3O3S and a molecular weight of 598.94 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID3128548
Molecular FormulaC29H22Cl3N3O3S
Molecular Weight598.94 g/mol
Exact Mass597.04
IUPAC Name2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2C#N)cc1OC
InChIInChI=1S/C29H22Cl3N3O3S/c1-16-4-6-17(7-5-16)24-13-20(18-8-9-25(37-2)26(10-18)38-3)21(14-33)29(34-24)39-15-27(36)35-28-22(31)11-19(30)12-23(28)32/h4-13H,15H2,1-3H3,(H,35,36)
InChIKeyDBVPADKRQSLOJK-UHFFFAOYSA-N
XLogP8.30
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3133433
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 3165685
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1004316
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
CID 155811577
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3131982
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 3128548) is 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2C#N)cc1OC.
What is the InChIKey of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is DBVPADKRQSLOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3N3O3S/c1-16-4-6-17(7-5-16)24-13-20(18-8-9-25(37-2)26(10-18)38-3)21(14-33)29(34-24)39-15-27(36)35-28-22(31)11-19(30)12-23(28)32/h4-13H,15H2,1-3H3,(H,35,36).
What are the key properties of 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 598.94 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 3128548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).