3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid

C13H10BrNO4S — CID 63338003

IUPAC3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-19-10-5-6-20-12(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyCGGFRCGJMFSWLS-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.23
Rot. Bonds5

About 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid

3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 63338003) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID63338003
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-19-10-5-6-20-12(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyCGGFRCGJMFSWLS-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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Related Compounds

3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338047
3-[2-(2,6-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336577
3-[2-(2,5-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336099
2-(2-amino-4-bromophenoxy)-N-(4-bromophenyl)acetamide
CID 65430170
3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
CID 63338403
N-(4-bromophenyl)-2-(2-formylphenoxy)acetamide
CID 7128222
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336144
N-(4-bromophenyl)-2-(4-iodophenoxy)acetamide
CID 55027089
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
2-[2-(2-aminoethyl)phenoxy]-N-(4-bromophenyl)acetamide
CID 60905403
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid (CID 63338003) is 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid is O=C(COc1ccsc1C(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is CGGFRCGJMFSWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-19-10-5-6-20-12(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
3-[2-(4-bromoanilino)-2-oxoethoxy]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 3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63338003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).