[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H15FN2O5S — CID 5224129

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5S/c18-12-5-3-11(4-6-12)17(24)20-19-15(22)10-25-16(23)8-7-13(21)14-2-1-9-26-14/h1-6,9H,7-8,10H2,(H,19,22)(H,20,24)
InChIKeyRCTHCBKFPQJVDR-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.85
Rot. Bonds7

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 5224129) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID5224129
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5S/c18-12-5-3-11(4-6-12)17(24)20-19-15(22)10-25-16(23)8-7-13(21)14-2-1-9-26-14/h1-6,9H,7-8,10H2,(H,19,22)(H,20,24)
InChIKeyRCTHCBKFPQJVDR-UHFFFAOYSA-N
XLogP1.85
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 5224129) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is RCTHCBKFPQJVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c18-12-5-3-11(4-6-12)17(24)20-19-15(22)10-25-16(23)8-7-13(21)14-2-1-9-26-14/h1-6,9H,7-8,10H2,(H,19,22)(H,20,24).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 378.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 5224129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).