N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide

C15H18BrNOS — CID 106143938

IUPACN-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CCBr)CNC(=O)c1csc2ccccc12
InChIInChI=1S/C15H18BrNOS/c1-15(2,7-8-16)10-17-14(18)12-9-19-13-6-4-3-5-11(12)13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyJXHMAXSLAMLGHA-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.44
Rot. Bonds5

About N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide

N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide (PubChem CID 106143938) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
PubChem CID106143938
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CCBr)CNC(=O)c1csc2ccccc12
InChIInChI=1S/C15H18BrNOS/c1-15(2,7-8-16)10-17-14(18)12-9-19-13-6-4-3-5-11(12)13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyJXHMAXSLAMLGHA-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 113275632
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
N-(2-methylsulfonylethyl)-1-benzothiophene-3-carboxamide
CID 60545184
N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
CID 81430199
N-(4-chloropentyl)-1-benzothiophene-3-carboxamide
CID 114147435
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide (CID 106143938) is N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide is CC(C)(CCBr)CNC(=O)c1csc2ccccc12.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide?
The InChIKey is JXHMAXSLAMLGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-15(2,7-8-16)10-17-14(18)12-9-19-13-6-4-3-5-11(12)13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide has a molecular weight of 340.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 106143938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).