[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C22H23NO5S — CID 7488750

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCC(=O)NCCSCc3ccccc3)coc2c1
InChIInChI=1S/C22H23NO5S/c1-26-18-7-8-19-17(13-27-20(19)12-18)11-22(25)28-14-21(24)23-9-10-29-15-16-5-3-2-4-6-16/h2-8,12-13H,9-11,14-15H2,1H3,(H,23,24)
InChIKeyXKWAUFNFSQDRPO-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.58
Rot. Bonds10

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 7488750) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID7488750
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCC(=O)NCCSCc3ccccc3)coc2c1
InChIInChI=1S/C22H23NO5S/c1-26-18-7-8-19-17(13-27-20(19)12-18)11-22(25)28-14-21(24)23-9-10-29-15-16-5-3-2-4-6-16/h2-8,12-13H,9-11,14-15H2,1H3,(H,23,24)
InChIKeyXKWAUFNFSQDRPO-UHFFFAOYSA-N
XLogP3.58
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538741
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902197
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538621
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2128721
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901969
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2126246
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 46607306

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 7488750) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OCC(=O)NCCSCc3ccccc3)coc2c1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is XKWAUFNFSQDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-26-18-7-8-19-17(13-27-20(19)12-18)11-22(25)28-14-21(24)23-9-10-29-15-16-5-3-2-4-6-16/h2-8,12-13H,9-11,14-15H2,1H3,(H,23,24).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 413.50 g/mol, XLogP of 3.58, 10 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-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7488750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).