N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide

C15H18BrNOS — CID 114177755

IUPACN-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(CCBr)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H18BrNOS/c1-10(2)12(7-8-16)17-15(18)14-9-11-5-3-4-6-13(11)19-14/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyJMLHTWCHJDZFNX-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.44
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide

N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114177755) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID114177755
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(CCBr)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H18BrNOS/c1-10(2)12(7-8-16)17-15(18)14-9-11-5-3-4-6-13(11)19-14/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyJMLHTWCHJDZFNX-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-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
5-bromo-N-(1-bromo-4-methylpentan-3-yl)thiophene-2-carboxamide
CID 106355067
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 114155290
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide (CID 114177755) is N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide is CC(C)C(CCBr)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is JMLHTWCHJDZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-10(2)12(7-8-16)17-15(18)14-9-11-5-3-4-6-13(11)19-14/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide?
N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-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-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114177755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).