5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid

C13H10BrNO4S — CID 43474292

IUPAC5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(COc1cccc(Br)c1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)19-7-11(16)15-12-5-4-10(20-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyOSVINSFOVNXLHV-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.23
Rot. Bonds5

About 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid

5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474292) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43474292
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(COc1cccc(Br)c1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)19-7-11(16)15-12-5-4-10(20-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyOSVINSFOVNXLHV-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid (CID 43474292) is 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid is O=C(COc1cccc(Br)c1)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is OSVINSFOVNXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)19-7-11(16)15-12-5-4-10(20-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18).
What are the key properties of 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid?
5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).