[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate

C22H21N3O3S — CID 32974533

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate
SMILESO=C(CSc1cnc2ccccc2n1)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21N3O3S/c26-21(15-29-20-13-23-18-5-1-2-6-19(18)24-20)28-14-16-7-9-17(10-8-16)22(27)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14-15H2
InChIKeyWFYLJKNDWSGZGF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.70
Rot. Bonds6

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 32974533) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate
PubChem CID32974533
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate
SMILESO=C(CSc1cnc2ccccc2n1)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21N3O3S/c26-21(15-29-20-13-23-18-5-1-2-6-19(18)24-20)28-14-16-7-9-17(10-8-16)22(27)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14-15H2
InChIKeyWFYLJKNDWSGZGF-UHFFFAOYSA-N
XLogP3.70
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate (CID 32974533) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate is O=C(CSc1cnc2ccccc2n1)OCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is WFYLJKNDWSGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-21(15-29-20-13-23-18-5-1-2-6-19(18)24-20)28-14-16-7-9-17(10-8-16)22(27)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14-15H2.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 407.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 32974533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).