[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H18N2O5S — CID 7604294

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1
InChIInChI=1S/C20H18N2O5S/c23-17(21-10-11-28-14-6-2-1-3-7-14)13-27-18(24)12-22-19(25)15-8-4-5-9-16(15)20(22)26/h1-9H,10-13H2,(H,21,23)
InChIKeyKOKZBLSHGFANCO-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.73
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7604294) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7604294
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1
InChIInChI=1S/C20H18N2O5S/c23-17(21-10-11-28-14-6-2-1-3-7-14)13-27-18(24)12-22-19(25)15-8-4-5-9-16(15)20(22)26/h1-9H,10-13H2,(H,21,23)
InChIKeyKOKZBLSHGFANCO-UHFFFAOYSA-N
XLogP1.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8505811
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7604294) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is KOKZBLSHGFANCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-17(21-10-11-28-14-6-2-1-3-7-14)13-27-18(24)12-22-19(25)15-8-4-5-9-16(15)20(22)26/h1-9H,10-13H2,(H,21,23).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 398.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7604294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).