[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate

C15H13N3O6S — CID 24687288

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c1-9-7-10(4-5-11(9)18(22)23)15(21)24-8-13(19)16-17-14(20)12-3-2-6-25-12/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyOMVYNRFXVKLBPI-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.58
Rot. Bonds5

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 24687288) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate
PubChem CID24687288
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c1-9-7-10(4-5-11(9)18(22)23)15(21)24-8-13(19)16-17-14(20)12-3-2-6-25-12/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyOMVYNRFXVKLBPI-UHFFFAOYSA-N
XLogP1.58
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate (CID 24687288) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is OMVYNRFXVKLBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-9-7-10(4-5-11(9)18(22)23)15(21)24-8-13(19)16-17-14(20)12-3-2-6-25-12/h2-7H,8H2,1H3,(H,16,19)(H,17,20).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 363.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 24687288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).