(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid

C8H5BrO3S — CID 103200148

IUPAC(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1sccc1Br
InChIInChI=1S/C8H5BrO3S/c9-5-3-4-13-7(5)2-1-6(10)8(11)12/h1-4H,(H,11,12)/b2-1+
InChIKeyCVIZWWFNBAKRNX-OWOJBTEDSA-N
MW261.10 g/mol
LogP2.18
Rot. Bonds3

About (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid

(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid (PubChem CID 103200148) has the molecular formula C8H5BrO3S and a molecular weight of 261.10 g/mol. Its IUPAC name is (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid
PubChem CID103200148
Molecular FormulaC8H5BrO3S
Molecular Weight261.10 g/mol
Exact Mass259.91
IUPAC Name(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1sccc1Br
InChIInChI=1S/C8H5BrO3S/c9-5-3-4-13-7(5)2-1-6(10)8(11)12/h1-4H,(H,11,12)/b2-1+
InChIKeyCVIZWWFNBAKRNX-OWOJBTEDSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid (CID 103200148) is (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1sccc1Br.
What is the InChIKey of (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid?
The InChIKey is CVIZWWFNBAKRNX-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5BrO3S/c9-5-3-4-13-7(5)2-1-6(10)8(11)12/h1-4H,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid?
(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid has a molecular weight of 261.10 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).