N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide

C18H14BrN3O2S — CID 123741387

IUPACN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NN=Cc1csc2ccccc12
InChIInChI=1S/C18H14BrN3O2S/c19-14-7-5-12(6-8-14)18(24)20-10-17(23)22-21-9-13-11-25-16-4-2-1-3-15(13)16/h1-9,11H,10H2,(H,20,24)(H,22,23)
InChIKeyHFACWLZSPUIFCC-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.54
Rot. Bonds5

About N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide

N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide (PubChem CID 123741387) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
PubChem CID123741387
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC NameN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NN=Cc1csc2ccccc12
InChIInChI=1S/C18H14BrN3O2S/c19-14-7-5-12(6-8-14)18(24)20-10-17(23)22-21-9-13-11-25-16-4-2-1-3-15(13)16/h1-9,11H,10H2,(H,20,24)(H,22,23)
InChIKeyHFACWLZSPUIFCC-UHFFFAOYSA-N
XLogP3.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-phenylbenzamide
CID 123605204
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 123707626
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 73332611
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-6-methoxynaphthalene-2-carboxamide
CID 123382961
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
CID 144580210
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 136905655
N-[2-[2-[2-[(2-benzamidoacetyl)hydrazinylidene]ethylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4082934
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
CID 172959429
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 5178952
N-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 136612344
N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide (CID 123741387) is N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide is O=C(CNC(=O)c1ccc(Br)cc1)NN=Cc1csc2ccccc12.
What is the InChIKey of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide?
The InChIKey is HFACWLZSPUIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c19-14-7-5-12(6-8-14)18(24)20-10-17(23)22-21-9-13-11-25-16-4-2-1-3-15(13)16/h1-9,11H,10H2,(H,20,24)(H,22,23).
What are the key properties of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide?
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide has a molecular weight of 416.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 123741387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).