S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H13Br2N3O2S — CID 168667892

IUPACS-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2c(Br)cnc(Br)c2N)C1
InChIInChI=1S/C12H13Br2N3O2S/c1-6(18)20-5-7-2-9(19)17(4-7)11-8(13)3-16-12(14)10(11)15/h3,7H,2,4-5,15H2,1H3
InChIKeyBTYMYTFJIZXIHZ-UHFFFAOYSA-N
MW423.13 g/mol
LogP2.82
Rot. Bonds3

About S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667892) has the molecular formula C12H13Br2N3O2S and a molecular weight of 423.13 g/mol. Its IUPAC name is S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667892
Molecular FormulaC12H13Br2N3O2S
Molecular Weight423.13 g/mol
Exact Mass420.91
IUPAC NameS-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2c(Br)cnc(Br)c2N)C1
InChIInChI=1S/C12H13Br2N3O2S/c1-6(18)20-5-7-2-9(19)17(4-7)11-8(13)3-16-12(14)10(11)15/h3,7H,2,4-5,15H2,1H3
InChIKeyBTYMYTFJIZXIHZ-UHFFFAOYSA-N
XLogP2.82
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
1-(3-amino-2,5-dibromo-4-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508541
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
4-amino-1-(3-amino-2,5-dibromo-4-pyridinyl)pyrrolidin-2-one
CID 168700362
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668911
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
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-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667892) is S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2c(Br)cnc(Br)c2N)C1.
What is the InChIKey of S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is BTYMYTFJIZXIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2S/c1-6(18)20-5-7-2-9(19)17(4-7)11-8(13)3-16-12(14)10(11)15/h3,7H,2,4-5,15H2,1H3.
What are the key properties of S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 423.13 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).