Methyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate

HCID 86664844
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Basic information

Standard SMILES
COC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br
InChIKey
OPLWTIMQFYZIHM-UHFFFAOYSA-N
Molecular formula
C22H16BrNO3S
Average molar mass
454.3 g/mol
Monoisotopic mass
453.00343

Names & identifiers

Preferred name
Methyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
IUPAC
methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate

Names & synonyms

OPLWTIMQFYZIHM-UHFFFAOYSA-Nmethyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate

Database identifiers

PubChem CID
86664844

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
97.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
7
Heavy atoms
28

Related reactions

3 records
New reaction record

Compound notes

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