ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate

C20H21NO5S — CID 8853703

IUPACethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C20H21NO5S/c1-2-25-20(24)15-8-10-16(11-9-15)21-18(22)14-26-19(23)12-13-27-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,21,22)
InChIKeyNQOASYNQBOYWSF-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.53
Rot. Bonds9

About ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate

ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate (PubChem CID 8853703) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
PubChem CID8853703
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C20H21NO5S/c1-2-25-20(24)15-8-10-16(11-9-15)21-18(22)14-26-19(23)12-13-27-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,21,22)
InChIKeyNQOASYNQBOYWSF-UHFFFAOYSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
propyl 4-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259572
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-(4-ethoxyanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616661
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate (CID 8853703) is ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate?
The InChIKey is NQOASYNQBOYWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-2-25-20(24)15-8-10-16(11-9-15)21-18(22)14-26-19(23)12-13-27-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate?
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate is sourced from PubChem (CID 8853703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).