ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate

C21H21NO6S — CID 4527633

IUPACethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO6S/c1-2-27-21(26)16-8-10-17(11-9-16)22-19(24)13-29-14-20(25)28-12-18(23)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24)
InChIKeyYICLUDRJTOGRBB-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.96
Rot. Bonds10

About ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate (PubChem CID 4527633) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate
PubChem CID4527633
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO6S/c1-2-27-21(26)16-8-10-17(11-9-16)22-19(24)13-29-14-20(25)28-12-18(23)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24)
InChIKeyYICLUDRJTOGRBB-UHFFFAOYSA-N
XLogP2.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate (CID 4527633) is ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate?
The InChIKey is YICLUDRJTOGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-2-27-21(26)16-8-10-17(11-9-16)22-19(24)13-29-14-20(25)28-12-18(23)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).