ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate

C20H21NO4S — CID 22293109

IUPACethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-2-24-20(23)15-5-9-17(10-6-15)25-16-7-3-14(4-8-16)12-21-13-18(26)11-19(21)22/h3-10,18,26H,2,11-13H2,1H3
InChIKeyHAMQMPRWBGIHJH-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.69
Rot. Bonds6

About ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate

ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate (PubChem CID 22293109) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
PubChem CID22293109
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-2-24-20(23)15-5-9-17(10-6-15)25-16-7-3-14(4-8-16)12-21-13-18(26)11-19(21)22/h3-10,18,26H,2,11-13H2,1H3
InChIKeyHAMQMPRWBGIHJH-UHFFFAOYSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate?
The IUPAC name of ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate (CID 22293109) is ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate?
The canonical SMILES for ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate?
The InChIKey is HAMQMPRWBGIHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-2-24-20(23)15-5-9-17(10-6-15)25-16-7-3-14(4-8-16)12-21-13-18(26)11-19(21)22/h3-10,18,26H,2,11-13H2,1H3.
What are the key properties of ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate?
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate is sourced from PubChem (CID 22293109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).