[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate

C18H22N2O4S — CID 4014974

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccs1
InChIInChI=1S/C18H22N2O4S/c21-15(19-20-16(22)14-2-1-3-25-14)10-24-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2,(H,19,21)(H,20,22)
InChIKeyXLHITIPRMMKVFZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.27
Rot. Bonds4

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate (PubChem CID 4014974) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate
PubChem CID4014974
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccs1
InChIInChI=1S/C18H22N2O4S/c21-15(19-20-16(22)14-2-1-3-25-14)10-24-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2,(H,19,21)(H,20,22)
InChIKeyXLHITIPRMMKVFZ-UHFFFAOYSA-N
XLogP2.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate (CID 4014974) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate?
The InChIKey is XLHITIPRMMKVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-15(19-20-16(22)14-2-1-3-25-14)10-24-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2,(H,19,21)(H,20,22).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4014974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).