ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C21H24N2O4S — CID 7746803

IUPACethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-15-9-11-16(12-10-15)22-19(24)13-28-14-20(25)23-18-8-6-5-7-17(18)21(26)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPWKDWTBQAXOIHG-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 7746803) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID7746803
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-15-9-11-16(12-10-15)22-19(24)13-28-14-20(25)23-18-8-6-5-7-17(18)21(26)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPWKDWTBQAXOIHG-UHFFFAOYSA-N
XLogP3.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 7746803) is ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is PWKDWTBQAXOIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-15-9-11-16(12-10-15)22-19(24)13-28-14-20(25)23-18-8-6-5-7-17(18)21(26)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7746803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).