[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate

C14H12FNO3S — CID 7355132

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1F)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H12FNO3S/c15-10-4-1-2-6-13(10)20-9-14(18)19-8-12(17)11-5-3-7-16-11/h1-7,16H,8-9H2
InChIKeyFGYYCTXVTILJCL-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.67
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355132) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355132
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1F)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H12FNO3S/c15-10-4-1-2-6-13(10)20-9-14(18)19-8-12(17)11-5-3-7-16-11/h1-7,16H,8-9H2
InChIKeyFGYYCTXVTILJCL-UHFFFAOYSA-N
XLogP2.67
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355132) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate is O=C(CSc1ccccc1F)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is FGYYCTXVTILJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-10-4-1-2-6-13(10)20-9-14(18)19-8-12(17)11-5-3-7-16-11/h1-7,16H,8-9H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 293.32 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).