2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid

C15H13BrO4S — CID 54452091

IUPAC2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=O)c2cccs2)cc1Br)C(=O)O
InChIInChI=1S/C15H13BrO4S/c1-2-11(15(18)19)20-12-6-5-9(8-10(12)16)14(17)13-4-3-7-21-13/h3-8,11H,2H2,1H3,(H,18,19)
InChIKeyWVQHGSDQMAZGJS-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid

2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid (PubChem CID 54452091) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
PubChem CID54452091
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=O)c2cccs2)cc1Br)C(=O)O
InChIInChI=1S/C15H13BrO4S/c1-2-11(15(18)19)20-12-6-5-9(8-10(12)16)14(17)13-4-3-7-21-13/h3-8,11H,2H2,1H3,(H,18,19)
InChIKeyWVQHGSDQMAZGJS-UHFFFAOYSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-(2-bromophenoxy)butanoic acid
CID 18786119
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491
(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
CID 54854242
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
CID 63566899
N-[4-[(3-bromo-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1341426
2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 46307920
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid (CID 54452091) is 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid is CCC(Oc1ccc(C(=O)c2cccs2)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid?
The InChIKey is WVQHGSDQMAZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-2-11(15(18)19)20-12-6-5-9(8-10(12)16)14(17)13-4-3-7-21-13/h3-8,11H,2H2,1H3,(H,18,19).
What are the key properties of 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid?
2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid has a molecular weight of 369.24 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid is sourced from PubChem (CID 54452091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).