[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

C21H20N2O5S — CID 8505811

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)NCCSCc1ccccc1
InChIInChI=1S/C21H20N2O5S/c24-18(22-10-11-29-14-15-6-2-1-3-7-15)13-28-19(25)12-23-17-9-5-4-8-16(17)20(26)21(23)27/h1-9H,10-14H2,(H,22,24)
InChIKeyCAPGZIKLJHMMST-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.81
Rot. Bonds9

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 8505811) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID8505811
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)NCCSCc1ccccc1
InChIInChI=1S/C21H20N2O5S/c24-18(22-10-11-29-14-15-6-2-1-3-7-15)13-28-19(25)12-23-17-9-5-4-8-16(17)20(26)21(23)27/h1-9H,10-14H2,(H,22,24)
InChIKeyCAPGZIKLJHMMST-UHFFFAOYSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609
N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 2205030
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804535
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 2276147
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804579
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804356
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 2894299
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7489324
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804473

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (CID 8505811) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)NCCSCc1ccccc1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is CAPGZIKLJHMMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-18(22-10-11-29-14-15-6-2-1-3-7-15)13-28-19(25)12-23-17-9-5-4-8-16(17)20(26)21(23)27/h1-9H,10-14H2,(H,22,24).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 412.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 8505811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).