N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide

C13H14BrNOS — CID 114308191

IUPACN-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C13H14BrNOS/c1-13(2,8-14)15-12(16)10-7-17-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyKYFMDXJHTPRPAB-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.80
Rot. Bonds3

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

N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide (PubChem CID 114308191) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
PubChem CID114308191
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C13H14BrNOS/c1-13(2,8-14)15-12(16)10-7-17-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyKYFMDXJHTPRPAB-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.80
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-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 113275632
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
CID 106143938
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(1-bromo-2-methylpropan-2-yl)-2-methoxybenzamide
CID 114308173
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide (CID 114308191) is N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide is CC(C)(CBr)NC(=O)c1csc2ccccc12.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is KYFMDXJHTPRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-13(2,8-14)15-12(16)10-7-17-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide?
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 312.23 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).