ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

C25H23N3O3S — CID 23833061

IUPACethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-31-25(30)19-8-11-21(12-9-19)27-23(29)14-15-32-24-20(16-26)10-13-22(28-24)18-6-4-17(2)5-7-18/h4-13H,3,14-15H2,1-2H3,(H,27,29)
InChIKeyVJLUXJXLCHVKNK-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.23
Rot. Bonds8

About ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (PubChem CID 23833061) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
PubChem CID23833061
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Nameethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-31-25(30)19-8-11-21(12-9-19)27-23(29)14-15-32-24-20(16-26)10-13-22(28-24)18-6-4-17(2)5-7-18/h4-13H,3,14-15H2,1-2H3,(H,27,29)
InChIKeyVJLUXJXLCHVKNK-UHFFFAOYSA-N
XLogP5.23
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate 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

ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23973268
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 44615734
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23917303
N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861496
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23833035
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (CID 23833061) is ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1.
What is the InChIKey of ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The InChIKey is VJLUXJXLCHVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-31-25(30)19-8-11-21(12-9-19)27-23(29)14-15-32-24-20(16-26)10-13-22(28-24)18-6-4-17(2)5-7-18/h4-13H,3,14-15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate has a molecular weight of 445.54 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23833061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).