[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C16H15BrN2O4S — CID 7648433

IUPAC[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c(C)s1
InChIInChI=1S/C16H15BrN2O4S/c1-9-7-12(10(2)24-9)16(22)23-8-14(20)18-19-15(21)11-5-3-4-6-13(11)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGIPXIJZYPWWVCY-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.75
Rot. Bonds4

About [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648433) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648433
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c(C)s1
InChIInChI=1S/C16H15BrN2O4S/c1-9-7-12(10(2)24-9)16(22)23-8-14(20)18-19-15(21)11-5-3-4-6-13(11)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGIPXIJZYPWWVCY-UHFFFAOYSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.75
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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Related Compounds

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7670728
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870754
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-ethylbenzoate
CID 7775563
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385643
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648458
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878545
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7478277
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549516
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878337

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648433) is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2Br)c(C)s1.
What is the InChIKey of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is GIPXIJZYPWWVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-9-7-12(10(2)24-9)16(22)23-8-14(20)18-19-15(21)11-5-3-4-6-13(11)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).