5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide

C11H15BrClNOS — CID 107966069

IUPAC5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1csc(Br)c1
InChIInChI=1S/C11H15BrClNOS/c1-3-11(4-2,7-13)14-10(15)8-5-9(12)16-6-8/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyBSEOXKNZCCSHCZ-UHFFFAOYSA-N
MW324.67 g/mol
LogP4.04
Rot. Bonds5

About 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide

5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide (PubChem CID 107966069) has the molecular formula C11H15BrClNOS and a molecular weight of 324.67 g/mol. Its IUPAC name is 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
PubChem CID107966069
Molecular FormulaC11H15BrClNOS
Molecular Weight324.67 g/mol
Exact Mass322.97
IUPAC Name5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1csc(Br)c1
InChIInChI=1S/C11H15BrClNOS/c1-3-11(4-2,7-13)14-10(15)8-5-9(12)16-6-8/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyBSEOXKNZCCSHCZ-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 54.04
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

3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 64557581
5-bromo-N-(1-bromo-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 107966156
5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
CID 114021716
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
5-bromo-N-(2-ethyl-2-hydroxybutyl)thiophene-3-carboxamide
CID 65111095
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-bromothiophene-3-carboxamide
CID 61219456
5-bromo-N-(3-hydroxy-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 115884352
5-bromo-N-(4-chlorobutan-2-yl)thiophene-3-carboxamide
CID 107966210
5-bromo-N-[1-(chloromethyl)cyclobutyl]thiophene-3-carboxamide
CID 107966324
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide (CID 107966069) is 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide is CCC(CC)(CCl)NC(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide?
The InChIKey is BSEOXKNZCCSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNOS/c1-3-11(4-2,7-13)14-10(15)8-5-9(12)16-6-8/h5-6H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide?
5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide has a molecular weight of 324.67 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 107966069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).