N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide

C16H20BrNOS — CID 106288355

IUPACN-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H20BrNOS/c1-3-11(4-2)13(17)10-18-16(19)15-9-12-7-5-6-8-14(12)20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyTVAQSJXGCWYRLY-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.83
Rot. Bonds6

About N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide

N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide (PubChem CID 106288355) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
PubChem CID106288355
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H20BrNOS/c1-3-11(4-2)13(17)10-18-16(19)15-9-12-7-5-6-8-14(12)20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyTVAQSJXGCWYRLY-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.83
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-(2-bromo-3-ethylpentyl)thieno[3,2-b]thiophene-5-carboxamide
CID 114168829
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(2-bromo-3-ethylpentyl)naphthalene-2-carboxamide
CID 106288101
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
CID 107157129

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide (CID 106288355) is N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide is CCC(CC)C(Br)CNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide?
The InChIKey is TVAQSJXGCWYRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-3-11(4-2)13(17)10-18-16(19)15-9-12-7-5-6-8-14(12)20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide?
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide has a molecular weight of 354.31 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106288355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).