ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

C21H23NO5S — CID 7773460

IUPACethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-3-26-21(25)17-8-10-18(11-9-17)22-19(23)12-27-20(24)14-28-13-16-6-4-15(2)5-7-16/h4-11H,3,12-14H2,1-2H3,(H,22,23)
InChIKeyGOOTZBLHFQZKSR-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.59
Rot. Bonds9

About ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (PubChem CID 7773460) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
PubChem CID7773460
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-3-26-21(25)17-8-10-18(11-9-17)22-19(23)12-27-20(24)14-28-13-16-6-4-15(2)5-7-16/h4-11H,3,12-14H2,1-2H3,(H,22,23)
InChIKeyGOOTZBLHFQZKSR-UHFFFAOYSA-N
XLogP3.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773366
ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
CID 8506477
ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7362556
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773238
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (CID 7773460) is ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The InChIKey is GOOTZBLHFQZKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-26-21(25)17-8-10-18(11-9-17)22-19(23)12-27-20(24)14-28-13-16-6-4-15(2)5-7-16/h4-11H,3,12-14H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate has a molecular weight of 401.48 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7773460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).