[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate

C23H17BrN2O2S — CID 3813807

IUPAC[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate
SMILESCN(N=Cc1sc2ccccc2c1OC(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C23H17BrN2O2S/c1-26(18-10-3-2-4-11-18)25-15-21-22(19-12-5-6-13-20(19)29-21)28-23(27)16-8-7-9-17(24)14-16/h2-15H,1H3
InChIKeyZDRGAWWHPHBHBX-UHFFFAOYSA-N
MW465.37 g/mol
LogP6.35
Rot. Bonds5

About [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate

[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate (PubChem CID 3813807) has the molecular formula C23H17BrN2O2S and a molecular weight of 465.37 g/mol. Its IUPAC name is [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate
PubChem CID3813807
Molecular FormulaC23H17BrN2O2S
Molecular Weight465.37 g/mol
Exact Mass464.02
IUPAC Name[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate
SMILESCN(N=Cc1sc2ccccc2c1OC(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C23H17BrN2O2S/c1-26(18-10-3-2-4-11-18)25-15-21-22(19-12-5-6-13-20(19)29-21)28-23(27)16-8-7-9-17(24)14-16/h2-15H,1H3
InChIKeyZDRGAWWHPHBHBX-UHFFFAOYSA-N
XLogP6.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(E)-[methyl(phenyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 56688795
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-methylphenyl) 3-bromobenzoate
CID 530789
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
but-2-enoyl 3-bromobenzoate
CID 91080550
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide
CID 129145338
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(2,4,6-tribromophenyl) benzoate
CID 13070430
2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid
CID 70511784

Frequently Asked Questions

What is the IUPAC name of [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate?
The IUPAC name of [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate (CID 3813807) is [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate.
What is the SMILES notation for [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate?
The canonical SMILES for [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate is CN(N=Cc1sc2ccccc2c1OC(=O)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate?
The InChIKey is ZDRGAWWHPHBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O2S/c1-26(18-10-3-2-4-11-18)25-15-21-22(19-12-5-6-13-20(19)29-21)28-23(27)16-8-7-9-17(24)14-16/h2-15H,1H3.
What are the key properties of [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate?
[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate has a molecular weight of 465.37 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate is sourced from PubChem (CID 3813807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).