N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide

C13H20ClNOS — CID 107156940

IUPACN-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide
SMILESCC(C)(C)CC(Cl)CNC(=O)Cc1ccsc1
InChIInChI=1S/C13H20ClNOS/c1-13(2,3)7-11(14)8-15-12(16)6-10-4-5-17-9-10/h4-5,9,11H,6-8H2,1-3H3,(H,15,16)
InChIKeyBQKGFIKXJGWUNS-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.45
Rot. Bonds5

About N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide

N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide (PubChem CID 107156940) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide
PubChem CID107156940
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide
SMILESCC(C)(C)CC(Cl)CNC(=O)Cc1ccsc1
InChIInChI=1S/C13H20ClNOS/c1-13(2,3)7-11(14)8-15-12(16)6-10-4-5-17-9-10/h4-5,9,11H,6-8H2,1-3H3,(H,15,16)
InChIKeyBQKGFIKXJGWUNS-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.45
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-chloro-4,4-dimethylpentyl)-2-(3-fluorophenyl)acetamide
CID 107157057
N-(2-hydroxy-2-methylpropyl)-2-thiophen-3-ylacetamide
CID 65109995
N-(2-amino-2-methylpropyl)-2-thiophen-3-ylacetamide;hydrochloride
CID 119628292
2-[[(2-thiophen-3-ylacetyl)amino]methyl]butanoic acid
CID 65219165
N-(2,3-dihydroxy-2-methylpropyl)-2-thiophen-3-ylacetamide
CID 66170415
4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 82010120
N-(5-hydroxy-2,2-dimethylpentyl)-2-thiophen-3-ylacetamide
CID 103899658
N-(3-hydroxy-2-methylbutan-2-yl)-2-thiophen-3-ylacetamide
CID 115884675
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842
N-(2-amino-2-ethylbutyl)-2-thiophen-3-ylacetamide;hydrochloride
CID 119641880
N-[(2S)-2-hydroxy-2-(5-thiophen-3-ylthiophen-2-yl)ethyl]-2-thiophen-3-ylacetamide
CID 164635798
(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one
CID 163531190

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide (CID 107156940) is N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide is CC(C)(C)CC(Cl)CNC(=O)Cc1ccsc1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide?
The InChIKey is BQKGFIKXJGWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-13(2,3)7-11(14)8-15-12(16)6-10-4-5-17-9-10/h4-5,9,11H,6-8H2,1-3H3,(H,15,16).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide?
N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide has a molecular weight of 273.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide is sourced from PubChem (CID 107156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).