S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H13N3O2S — CID 168707292

IUPACS-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccnc2N)C1
InChIInChI=1S/C11H13N3O2S/c1-7(15)17-8-5-10(16)14(6-8)9-3-2-4-13-11(9)12/h2-4,8H,5-6H2,1H3,(H2,12,13)
InChIKeySSLWXJYPLAMRMH-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.05
Rot. Bonds2

About S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707292) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707292
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameS-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccnc2N)C1
InChIInChI=1S/C11H13N3O2S/c1-7(15)17-8-5-10(16)14(6-8)9-3-2-4-13-11(9)12/h2-4,8H,5-6H2,1H3,(H2,12,13)
InChIKeySSLWXJYPLAMRMH-UHFFFAOYSA-N
XLogP1.05
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
1-(2-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692273
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-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707292) is S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccnc2N)C1.
What is the InChIKey of S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is SSLWXJYPLAMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(15)17-8-5-10(16)14(6-8)9-3-2-4-13-11(9)12/h2-4,8H,5-6H2,1H3,(H2,12,13).
What are the key properties of S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 251.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).