methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C29H22ClN3O3S — CID 3133433

IUPACmethyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C29H22ClN3O3S/c1-18-7-9-20(10-8-18)26-15-23(19-11-13-21(30)14-12-19)24(16-31)28(33-26)37-17-27(34)32-25-6-4-3-5-22(25)29(35)36-2/h3-15H,17H2,1-2H3,(H,32,34)
InChIKeyZVRPOOCHJKCKOP-UHFFFAOYSA-N
MW528.03 g/mol
LogP6.77
Rot. Bonds7

About methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3133433) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID3133433
Molecular FormulaC29H22ClN3O3S
Molecular Weight528.03 g/mol
Exact Mass527.11
IUPAC Namemethyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C29H22ClN3O3S/c1-18-7-9-20(10-8-18)26-15-23(19-11-13-21(30)14-12-19)24(16-31)28(33-26)37-17-27(34)32-25-6-4-3-5-22(25)29(35)36-2/h3-15H,17H2,1-2H3,(H,32,34)
InChIKeyZVRPOOCHJKCKOP-UHFFFAOYSA-N
XLogP6.77
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3128543
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
2-[[4-(2-chlorophenyl)-6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3131676
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
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
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3122398
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 23775179
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 3133433) is methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZVRPOOCHJKCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-18-7-9-20(10-8-18)26-15-23(19-11-13-21(30)14-12-19)24(16-31)28(33-26)37-17-27(34)32-25-6-4-3-5-22(25)29(35)36-2/h3-15H,17H2,1-2H3,(H,32,34).
What are the key properties of methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 528.03 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3133433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).