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

C14H16BrNOS — CID 113275632

IUPACN-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H16BrNOS/c1-3-14(2,9-15)16-13(17)11-8-18-12-7-5-4-6-10(11)12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyXZTGRBAVQOEDIG-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.19
Rot. Bonds4

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

N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide (PubChem CID 113275632) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
PubChem CID113275632
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H16BrNOS/c1-3-14(2,9-15)16-13(17)11-8-18-12-7-5-4-6-10(11)12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyXZTGRBAVQOEDIG-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.19
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-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
CID 106143938
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-(1-bromo-2-methylbutan-2-yl)pyridine-2-carboxamide
CID 114314515
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-hydroxybenzamide
CID 107730428
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide (CID 113275632) is N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide is CCC(C)(CBr)NC(=O)c1csc2ccccc12.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is XZTGRBAVQOEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-3-14(2,9-15)16-13(17)11-8-18-12-7-5-4-6-10(11)12/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide?
N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 113275632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).