[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C19H17FN4O3S — CID 8539356

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C19H17FN4O3S/c20-14-2-3-15-13(10-14)11-16(28-15)18(26)27-12-17(25)23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-11H,6-9,12H2
InChIKeyLGQUQRLLAHTVHH-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.34
Rot. Bonds4

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8539356) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8539356
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C19H17FN4O3S/c20-14-2-3-15-13(10-14)11-16(28-15)18(26)27-12-17(25)23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-11H,6-9,12H2
InChIKeyLGQUQRLLAHTVHH-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8539356) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LGQUQRLLAHTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-14-2-3-15-13(10-14)11-16(28-15)18(26)27-12-17(25)23-6-8-24(9-7-23)19-21-4-1-5-22-19/h1-5,10-11H,6-9,12H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8539356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).