S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate

C15H14N2O2S — CID 168707029

IUPACS-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3cccnc23)C1
InChIInChI=1S/C15H14N2O2S/c1-10(18)20-12-8-14(19)17(9-12)13-6-2-4-11-5-3-7-16-15(11)13/h2-7,12H,8-9H2,1H3
InChIKeyFBDDLZBKTOQRDX-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.62
Rot. Bonds2

About S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate

S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate (PubChem CID 168707029) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
PubChem CID168707029
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC NameS-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3cccnc23)C1
InChIInChI=1S/C15H14N2O2S/c1-10(18)20-12-8-14(19)17(9-12)13-6-2-4-11-5-3-7-16-15(11)13/h2-7,12H,8-9H2,1H3
InChIKeyFBDDLZBKTOQRDX-UHFFFAOYSA-N
XLogP2.62
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate (CID 168707029) is S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(=O)N(c2cccc3cccnc23)C1.
What is the InChIKey of S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate?
The InChIKey is FBDDLZBKTOQRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10(18)20-12-8-14(19)17(9-12)13-6-2-4-11-5-3-7-16-15(11)13/h2-7,12H,8-9H2,1H3.
What are the key properties of S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate?
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate has a molecular weight of 286.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 168707029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).