2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H25NO5S — CID 7199870

IUPAC2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25NO5S/c1-26-17-8-10-18(11-9-17)27-14-15-28-22(25)19-6-2-3-7-20(19)29-16-21(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeyTZSXTKWIAZUHJD-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.65
Rot. Bonds9

About 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 7199870) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID7199870
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25NO5S/c1-26-17-8-10-18(11-9-17)27-14-15-28-22(25)19-6-2-3-7-20(19)29-16-21(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeyTZSXTKWIAZUHJD-UHFFFAOYSA-N
XLogP3.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.65
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

3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 166179277
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 55328422
2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066734
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 41030457
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 7199870) is 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is COc1ccc(OCCOC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is TZSXTKWIAZUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-26-17-8-10-18(11-9-17)27-14-15-28-22(25)19-6-2-3-7-20(19)29-16-21(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-16H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 415.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 7199870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).