[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate

C18H16ClFN2O4S — CID 8624910

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C18H16ClFN2O4S/c19-12-3-4-14(20)13(10-12)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11H2
InChIKeyWERPZMXWIVCAKZ-UHFFFAOYSA-N
MW410.85 g/mol
LogP2.68
Rot. Bonds4

About [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8624910) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate
PubChem CID8624910
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C18H16ClFN2O4S/c19-12-3-4-14(20)13(10-12)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11H2
InChIKeyWERPZMXWIVCAKZ-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate (CID 8624910) is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate is O=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc(Cl)ccc1F.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is WERPZMXWIVCAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c19-12-3-4-14(20)13(10-12)18(25)26-11-16(23)21-5-7-22(8-6-21)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11H2.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate?
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 410.85 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8624910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).