[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C22H26N2O5S — CID 4987830

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-3-4-6-16-8-10-17(11-9-16)18(25)12-13-21(27)29-15-20(26)23-24-22(28)19-7-5-14-30-19/h5,7-11,14H,2-4,6,12-13,15H2,1H3,(H,23,26)(H,24,28)
InChIKeyLVVLFEQSKIFYMP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.45
Rot. Bonds11

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 4987830) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID4987830
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-3-4-6-16-8-10-17(11-9-16)18(25)12-13-21(27)29-15-20(26)23-24-22(28)19-7-5-14-30-19/h5,7-11,14H,2-4,6,12-13,15H2,1H3,(H,23,26)(H,24,28)
InChIKeyLVVLFEQSKIFYMP-UHFFFAOYSA-N
XLogP3.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 4987830) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is LVVLFEQSKIFYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-3-4-6-16-8-10-17(11-9-16)18(25)12-13-21(27)29-15-20(26)23-24-22(28)19-7-5-14-30-19/h5,7-11,14H,2-4,6,12-13,15H2,1H3,(H,23,26)(H,24,28).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 430.53 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 4987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).