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

C30H26ClN3O3S — CID 3165479

IUPAC2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1OC
InChIInChI=1S/C30H26ClN3O3S/c1-18-6-5-7-25(19(18)2)33-29(35)17-38-30-24(16-32)23(21-10-13-27(36-3)28(14-21)37-4)15-26(34-30)20-8-11-22(31)12-9-20/h5-15H,17H2,1-4H3,(H,33,35)
InChIKeyPOUYWVIOYVLTIU-UHFFFAOYSA-N
MW544.08 g/mol
LogP7.31
Rot. Bonds8

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

2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 3165479) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID3165479
Molecular FormulaC30H26ClN3O3S
Molecular Weight544.08 g/mol
Exact Mass543.14
IUPAC Name2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1OC
InChIInChI=1S/C30H26ClN3O3S/c1-18-6-5-7-25(19(18)2)33-29(35)17-38-30-24(16-32)23(21-10-13-27(36-3)28(14-21)37-4)15-26(34-30)20-8-11-22(31)12-9-20/h5-15H,17H2,1-4H3,(H,33,35)
InChIKeyPOUYWVIOYVLTIU-UHFFFAOYSA-N
XLogP7.31
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3128548
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-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3131982
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3128543
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
CID 155811577
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3165572
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
2-[[4-(2-chlorophenyl)-6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3131676
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 3165455

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 3165479) is 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1OC.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is POUYWVIOYVLTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-18-6-5-7-25(19(18)2)33-29(35)17-38-30-24(16-32)23(21-10-13-27(36-3)28(14-21)37-4)15-26(34-30)20-8-11-22(31)12-9-20/h5-15H,17H2,1-4H3,(H,33,35).
What are the key properties of 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 544.08 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 3165479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).