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

C16H20N2O3S — CID 168706835

IUPACS-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2N2CCOCC2)C1
InChIInChI=1S/C16H20N2O3S/c1-12(19)22-13-10-16(20)18(11-13)15-5-3-2-4-14(15)17-6-8-21-9-7-17/h2-5,13H,6-11H2,1H3
InChIKeyCTYWZFBSPSAVOQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.91
Rot. Bonds3

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

S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706835) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706835
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameS-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2N2CCOCC2)C1
InChIInChI=1S/C16H20N2O3S/c1-12(19)22-13-10-16(20)18(11-13)15-5-3-2-4-14(15)17-6-8-21-9-7-17/h2-5,13H,6-11H2,1H3
InChIKeyCTYWZFBSPSAVOQ-UHFFFAOYSA-N
XLogP1.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.91
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-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706989
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707139
4-(morpholine-4-carbonyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 113189973
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
1-(2-morpholin-4-ylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113189959
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
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706835) is S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2N2CCOCC2)C1.
What is the InChIKey of S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is CTYWZFBSPSAVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-12(19)22-13-10-16(20)18(11-13)15-5-3-2-4-14(15)17-6-8-21-9-7-17/h2-5,13H,6-11H2,1H3.
What are the key properties of S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 320.41 g/mol, XLogP of 1.91, 3 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-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).