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

C13H13N3O4S — CID 4003005

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1cccs1
InChIInChI=1S/C13H13N3O4S/c1-16-6-2-4-9(16)13(19)20-8-11(17)14-15-12(18)10-5-3-7-21-10/h2-7H,8H2,1H3,(H,14,17)(H,15,18)
InChIKeyXUEXBZKTFPGOAD-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.70
Rot. Bonds4

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

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4003005) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4003005
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1cccs1
InChIInChI=1S/C13H13N3O4S/c1-16-6-2-4-9(16)13(19)20-8-11(17)14-15-12(18)10-5-3-7-21-10/h2-7H,8H2,1H3,(H,14,17)(H,15,18)
InChIKeyXUEXBZKTFPGOAD-UHFFFAOYSA-N
XLogP0.70
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.70
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-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate (CID 4003005) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NNC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is XUEXBZKTFPGOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-16-6-2-4-9(16)13(19)20-8-11(17)14-15-12(18)10-5-3-7-21-10/h2-7H,8H2,1H3,(H,14,17)(H,15,18).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 0.70, 4 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] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4003005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).