ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate

C22H20N2O3S — CID 123132769

IUPACethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-2-27-22(26)17-11-13-18(14-12-17)24-21(25)20(16-8-4-3-5-9-16)28-19-10-6-7-15-23-19/h3-15,20H,2H2,1H3,(H,24,25)
InChIKeyBZTJWQWGWGOGRY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate

ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 123132769) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID123132769
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Nameethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-2-27-22(26)17-11-13-18(14-12-17)24-21(25)20(16-8-4-3-5-9-16)28-19-10-6-7-15-23-19/h3-15,20H,2H2,1H3,(H,24,25)
InChIKeyBZTJWQWGWGOGRY-UHFFFAOYSA-N
XLogP4.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
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(2R)-N-(4-acetylphenyl)-2-pyridin-2-ylsulfanylbutanamide
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ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
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ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate (CID 123132769) is ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2ccccn2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is BZTJWQWGWGOGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-2-27-22(26)17-11-13-18(14-12-17)24-21(25)20(16-8-4-3-5-9-16)28-19-10-6-7-15-23-19/h3-15,20H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 392.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 123132769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).