N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide

C17H21BrN2OS — CID 617059

IUPACN-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide
SMILESCCCCCCCC(=O)NN=Cc1c(Br)sc2ccccc12
InChIInChI=1S/C17H21BrN2OS/c1-2-3-4-5-6-11-16(21)20-19-12-14-13-9-7-8-10-15(13)22-17(14)18/h7-10,12H,2-6,11H2,1H3,(H,20,21)
InChIKeyFZZUIUJCYMUKJG-UHFFFAOYSA-N
MW381.34 g/mol
LogP5.47
Rot. Bonds8

About N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide

N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide (PubChem CID 617059) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide.

Molecular Properties

Compound NameN-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide
PubChem CID617059
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC NameN-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide
SMILESCCCCCCCC(=O)NN=Cc1c(Br)sc2ccccc12
InChIInChI=1S/C17H21BrN2OS/c1-2-3-4-5-6-11-16(21)20-19-12-14-13-9-7-8-10-15(13)22-17(14)18/h7-10,12H,2-6,11H2,1H3,(H,20,21)
InChIKeyFZZUIUJCYMUKJG-UHFFFAOYSA-N
XLogP5.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]undecanamide
CID 135738478
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N-[(2,6-dichlorophenyl)methylideneamino]nonanamide
CID 3711942
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]hexanamide
CID 6167295
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
N-[(2-hydroxyphenyl)methylideneamino]undecanamide
CID 5053269
N-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4142604
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N-[(2-methylphenyl)methylideneamino]undecanamide
CID 4136077

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide?
The IUPAC name of N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide (CID 617059) is N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide.
What is the SMILES notation for N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide?
The canonical SMILES for N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide is CCCCCCCC(=O)NN=Cc1c(Br)sc2ccccc12.
What is the InChIKey of N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide?
The InChIKey is FZZUIUJCYMUKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c1-2-3-4-5-6-11-16(21)20-19-12-14-13-9-7-8-10-15(13)22-17(14)18/h7-10,12H,2-6,11H2,1H3,(H,20,21).
What are the key properties of N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide?
N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide has a molecular weight of 381.34 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide is sourced from PubChem (CID 617059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).