N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide

C8H9BrClNOS — CID 51889861

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCl
InChIInChI=1S/C8H9BrClNOS/c1-11(8(12)3-10)4-7-2-6(9)5-13-7/h2,5H,3-4H2,1H3
InChIKeyYRIFBTFJOFKIJM-UHFFFAOYSA-N
MW282.59 g/mol
LogP2.71
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide (PubChem CID 51889861) has the molecular formula C8H9BrClNOS and a molecular weight of 282.59 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide
PubChem CID51889861
Molecular FormulaC8H9BrClNOS
Molecular Weight282.59 g/mol
Exact Mass280.93
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCl
InChIInChI=1S/C8H9BrClNOS/c1-11(8(12)3-10)4-7-2-6(9)5-13-7/h2,5H,3-4H2,1H3
InChIKeyYRIFBTFJOFKIJM-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide (CID 51889861) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide is CN(Cc1cc(Br)cs1)C(=O)CCl.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide?
The InChIKey is YRIFBTFJOFKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNOS/c1-11(8(12)3-10)4-7-2-6(9)5-13-7/h2,5H,3-4H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide has a molecular weight of 282.59 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide is sourced from PubChem (CID 51889861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).