S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H13BrN4O2S — CID 168668057

IUPACS-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(N)c(C#N)c(Br)n2)C1
InChIInChI=1S/C13H13BrN4O2S/c1-7(19)21-6-8-2-12(20)18(5-8)11-3-10(16)9(4-15)13(14)17-11/h3,8H,2,5-6H2,1H3,(H2,16,17)
InChIKeyXIEMSMYUAJUBSN-UHFFFAOYSA-N
MW369.24 g/mol
LogP1.93
Rot. Bonds3

About S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668057) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668057
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC NameS-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(N)c(C#N)c(Br)n2)C1
InChIInChI=1S/C13H13BrN4O2S/c1-7(19)21-6-8-2-12(20)18(5-8)11-3-10(16)9(4-15)13(14)17-11/h3,8H,2,5-6H2,1H3,(H2,16,17)
InChIKeyXIEMSMYUAJUBSN-UHFFFAOYSA-N
XLogP1.93
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-bromo-6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 168663422
[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682382
4-amino-2-bromo-6-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carbonitrile
CID 168689032
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667798
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667892
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668662
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668057) is S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(N)c(C#N)c(Br)n2)C1.
What is the InChIKey of S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is XIEMSMYUAJUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-7(19)21-6-8-2-12(20)18(5-8)11-3-10(16)9(4-15)13(14)17-11/h3,8H,2,5-6H2,1H3,(H2,16,17).
What are the key properties of S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 369.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).