S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

C16H21NO4S — CID 168704309

IUPACS-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(OC)c(C(C)N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C16H21NO4S/c1-10(14-7-12(20-3)5-6-15(14)21-4)17-9-13(8-16(17)19)22-11(2)18/h5-7,10,13H,8-9H2,1-4H3
InChIKeyDMHSEVUHKHGOBC-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.65
Rot. Bonds5

About S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704309) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704309
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameS-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(OC)c(C(C)N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C16H21NO4S/c1-10(14-7-12(20-3)5-6-15(14)21-4)17-9-13(8-16(17)19)22-11(2)18/h5-7,10,13H,8-9H2,1-4H3
InChIKeyDMHSEVUHKHGOBC-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.65
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-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
CID 168704416
[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680227
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286

Frequently Asked Questions

What is the IUPAC name of S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704309) is S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is COc1ccc(OC)c(C(C)N2CC(SC(C)=O)CC2=O)c1.
What is the InChIKey of S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is DMHSEVUHKHGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10(14-7-12(20-3)5-6-15(14)21-4)17-9-13(8-16(17)19)22-11(2)18/h5-7,10,13H,8-9H2,1-4H3.
What are the key properties of S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 323.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).