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

C12H13N3O4S — CID 168669044

IUPACS-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C12H13N3O4S/c1-8(16)20-7-9-4-12(17)14(6-9)11-5-10(15(18)19)2-3-13-11/h2-3,5,9H,4,6-7H2,1H3
InChIKeyIOMQHRIDAVXBAK-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.62
Rot. Bonds4

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

S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168669044) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168669044
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameS-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C12H13N3O4S/c1-8(16)20-7-9-4-12(17)14(6-9)11-5-10(15(18)19)2-3-13-11/h2-3,5,9H,4,6-7H2,1H3
InChIKeyIOMQHRIDAVXBAK-UHFFFAOYSA-N
XLogP1.62
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667798
S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668132
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168669044) is S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc([N+](=O)[O-])ccn2)C1.
What is the InChIKey of S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is IOMQHRIDAVXBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8(16)20-7-9-4-12(17)14(6-9)11-5-10(15(18)19)2-3-13-11/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 295.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168669044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).