[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C20H23NO6S — CID 9200733

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C20H23NO6S/c1-24-16-6-4-5-7-17(16)26-11-10-21-19(22)13-27-20(23)15-9-8-14(28-3)12-18(15)25-2/h4-9,12H,10-11,13H2,1-3H3,(H,21,22)
InChIKeyXJBHAVQYPABHOH-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.78
Rot. Bonds10

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200733) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200733
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C20H23NO6S/c1-24-16-6-4-5-7-17(16)26-11-10-21-19(22)13-27-20(23)15-9-8-14(28-3)12-18(15)25-2/h4-9,12H,10-11,13H2,1-3H3,(H,21,22)
InChIKeyXJBHAVQYPABHOH-UHFFFAOYSA-N
XLogP2.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806743
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927593
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013762
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014112

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200733) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1ccccc1OCCNC(=O)COC(=O)c1ccc(SC)cc1OC.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is XJBHAVQYPABHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-24-16-6-4-5-7-17(16)26-11-10-21-19(22)13-27-20(23)15-9-8-14(28-3)12-18(15)25-2/h4-9,12H,10-11,13H2,1-3H3,(H,21,22).
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).