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

C24H21N3O3S — CID 44615734

IUPACethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1
InChIInChI=1S/C24H21N3O3S/c1-3-30-24(29)18-5-4-6-20(13-18)26-22(28)15-31-23-19(14-25)11-12-21(27-23)17-9-7-16(2)8-10-17/h4-13H,3,15H2,1-2H3,(H,26,28)
InChIKeyXASQMKZWIUIORN-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.84
Rot. Bonds7

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

ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44615734) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID44615734
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Nameethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1
InChIInChI=1S/C24H21N3O3S/c1-3-30-24(29)18-5-4-6-20(13-18)26-22(28)15-31-23-19(14-25)11-12-21(27-23)17-9-7-16(2)8-10-17/h4-13H,3,15H2,1-2H3,(H,26,28)
InChIKeyXASQMKZWIUIORN-UHFFFAOYSA-N
XLogP4.84
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]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-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447
ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651728
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25049160
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
ethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651732
ethyl 4-[[2-(3-cyano-8-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374548
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46265776
2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4013372

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 44615734) is ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1.
What is the InChIKey of ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XASQMKZWIUIORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-3-30-24(29)18-5-4-6-20(13-18)26-22(28)15-31-23-19(14-25)11-12-21(27-23)17-9-7-16(2)8-10-17/h4-13H,3,15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 431.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44615734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).