(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate

C15H19NO4S — CID 2391404

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C15H19NO4S/c1-19-13-9-11(21-2)5-6-12(13)15(18)20-10-14(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyZCWOODNAGPVYPH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.20
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2391404) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2391404
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C15H19NO4S/c1-19-13-9-11(21-2)5-6-12(13)15(18)20-10-14(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyZCWOODNAGPVYPH-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate (CID 2391404) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ZCWOODNAGPVYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-19-13-9-11(21-2)5-6-12(13)15(18)20-10-14(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 309.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2391404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).