5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

C13H14N2O4S — CID 168668682

IUPAC5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2cncc(C(=O)O)c2)C1
InChIInChI=1S/C13H14N2O4S/c1-8(16)20-7-9-2-12(17)15(6-9)11-3-10(13(18)19)4-14-5-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)
InChIKeyNCNPPCFNPPRDJD-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.41
Rot. Bonds4

About 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 168668682) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID168668682
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2cncc(C(=O)O)c2)C1
InChIInChI=1S/C13H14N2O4S/c1-8(16)20-7-9-2-12(17)15(6-9)11-3-10(13(18)19)4-14-5-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)
InChIKeyNCNPPCFNPPRDJD-UHFFFAOYSA-N
XLogP1.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.41
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

methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668806
5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168686328
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349

Frequently Asked Questions

What is the IUPAC name of 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 168668682) is 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(=O)SCC1CC(=O)N(c2cncc(C(=O)O)c2)C1.
What is the InChIKey of 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NCNPPCFNPPRDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8(16)20-7-9-2-12(17)15(6-9)11-3-10(13(18)19)4-14-5-11/h3-5,9H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168668682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).