2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C21H25NO5S — CID 9066734

IUPAC2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-4-25-16-9-11-17(12-10-16)26-13-14-27-21(24)18-7-5-6-8-19(18)28-15-20(23)22(2)3/h5-12H,4,13-15H2,1-3H3
InChIKeyFIKWCMMRRRHESP-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.50
Rot. Bonds10

About 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066734) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066734
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-4-25-16-9-11-17(12-10-16)26-13-14-27-21(24)18-7-5-6-8-19(18)28-15-20(23)22(2)3/h5-12H,4,13-15H2,1-3H3
InChIKeyFIKWCMMRRRHESP-UHFFFAOYSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870
2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 9324278
[(1S)-1-(2-chlorophenyl)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066796
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645401
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066734) is 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CCOc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N(C)C)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is FIKWCMMRRRHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-25-16-9-11-17(12-10-16)26-13-14-27-21(24)18-7-5-6-8-19(18)28-15-20(23)22(2)3/h5-12H,4,13-15H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).