4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid

C8H5BrO3S — CID 53396221

IUPAC4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h1-4H,(H,11,12)
InChIKeySFZKEGQWZPJTQR-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.33
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid

4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid (PubChem CID 53396221) has the molecular formula C8H5BrO3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
PubChem CID53396221
Molecular FormulaC8H5BrO3S
Molecular Weight261.10 g/mol
Exact Mass259.91
IUPAC Name4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h1-4H,(H,11,12)
InChIKeySFZKEGQWZPJTQR-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
CID 76951529
(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 63710966
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531
(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
CID 67771777
1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
2-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 82289977
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid
CID 82052479
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4767244
3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
CID 130501681
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid (CID 53396221) is 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is SFZKEGQWZPJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h1-4H,(H,11,12).
What are the key properties of 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid?
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 261.10 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 53396221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).