S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate

C15H15N3O3S — CID 168668754

IUPACS-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1
InChIInChI=1S/C15H15N3O3S/c1-9(19)22-8-10-6-14(21)18(7-10)12-4-2-11-3-5-13(20)17-15(11)16-12/h2-5,10H,6-8H2,1H3,(H,16,17,20)
InChIKeySUSSQTUDFCRZBE-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.56
Rot. Bonds3

About S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668754) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668754
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameS-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1
InChIInChI=1S/C15H15N3O3S/c1-9(19)22-8-10-6-14(21)18(7-10)12-4-2-11-3-5-13(20)17-15(11)16-12/h2-5,10H,6-8H2,1H3,(H,16,17,20)
InChIKeySUSSQTUDFCRZBE-UHFFFAOYSA-N
XLogP1.56
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidine-3-carboxylic acid
CID 168692180
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
CID 168502761
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168668754) is S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1.
What is the InChIKey of S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is SUSSQTUDFCRZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9(19)22-8-10-6-14(21)18(7-10)12-4-2-11-3-5-13(20)17-15(11)16-12/h2-5,10H,6-8H2,1H3,(H,16,17,20).
What are the key properties of S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 317.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).