N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide

C13H20BrNOS — CID 106143771

IUPACN-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NCC(C)(C)CCBr)s1
InChIInChI=1S/C13H20BrNOS/c1-4-10-5-6-11(17-10)12(16)15-9-13(2,3)7-8-14/h5-6H,4,7-9H2,1-3H3,(H,15,16)
InChIKeyWFDTZMHOMLPGSH-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.85
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide

N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide (PubChem CID 106143771) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
PubChem CID106143771
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NCC(C)(C)CCBr)s1
InChIInChI=1S/C13H20BrNOS/c1-4-10-5-6-11(17-10)12(16)15-9-13(2,3)7-8-14/h5-6H,4,7-9H2,1-3H3,(H,15,16)
InChIKeyWFDTZMHOMLPGSH-UHFFFAOYSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81368751
4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001322
N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106145018
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-2-carboxamide
CID 103772360
5-ethyl-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031120
N-(6-chlorohexyl)-5-ethylthiophene-2-carboxamide
CID 107847091
N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 106143435
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
N-(2-cyanopropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 55028707
N-(2-cyclopropyl-2-hydroxyethyl)-5-ethylthiophene-2-carboxamide
CID 63298785
N-(2-chloro-4-methylpentyl)-5-ethylthiophene-2-carboxamide
CID 107157520
N-(3-chloro-2,2-dimethylpropyl)-5-methylthiophene-2-carboxamide
CID 115364549

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide (CID 106143771) is N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)NCC(C)(C)CCBr)s1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide?
The InChIKey is WFDTZMHOMLPGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-4-10-5-6-11(17-10)12(16)15-9-13(2,3)7-8-14/h5-6H,4,7-9H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide has a molecular weight of 318.28 g/mol, XLogP of 3.85, 6 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)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 106143771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).