S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C17H22N2O3S — CID 168706989

IUPACS-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2CN2CCOCC2)C1
InChIInChI=1S/C17H22N2O3S/c1-13(20)23-15-10-17(21)19(12-15)16-5-3-2-4-14(16)11-18-6-8-22-9-7-18/h2-5,15H,6-12H2,1H3
InChIKeyBKCPAYVFYUHZQV-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.90
Rot. Bonds4

About S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706989) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706989
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameS-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2CN2CCOCC2)C1
InChIInChI=1S/C17H22N2O3S/c1-13(20)23-15-10-17(21)19(12-15)16-5-3-2-4-14(16)11-18-6-8-22-9-7-18/h2-5,15H,6-12H2,1H3
InChIKeyBKCPAYVFYUHZQV-UHFFFAOYSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719153
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
1-(2-ethylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112772299
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
4-hydroxy-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703708
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706989) is S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2CN2CCOCC2)C1.
What is the InChIKey of S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is BKCPAYVFYUHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13(20)23-15-10-17(21)19(12-15)16-5-3-2-4-14(16)11-18-6-8-22-9-7-18/h2-5,15H,6-12H2,1H3.
What are the key properties of S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 334.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).