S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H14N2O2S — CID 168707276

IUPACS-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3[nH]ccc23)C1
InChIInChI=1S/C14H14N2O2S/c1-9(17)19-10-7-14(18)16(8-10)13-4-2-3-12-11(13)5-6-15-12/h2-6,10,15H,7-8H2,1H3
InChIKeyLRTAJNABOJPLOA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.55
Rot. Bonds2

About S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707276) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707276
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameS-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3[nH]ccc23)C1
InChIInChI=1S/C14H14N2O2S/c1-9(17)19-10-7-14(18)16(8-10)13-4-2-3-12-11(13)5-6-15-12/h2-6,10,15H,7-8H2,1H3
InChIKeyLRTAJNABOJPLOA-UHFFFAOYSA-N
XLogP2.55
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677708
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707260
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615

Frequently Asked Questions

What is the IUPAC name of S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707276) is S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccc3[nH]ccc23)C1.
What is the InChIKey of S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is LRTAJNABOJPLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(17)19-10-7-14(18)16(8-10)13-4-2-3-12-11(13)5-6-15-12/h2-6,10,15H,7-8H2,1H3.
What are the key properties of S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 274.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).