1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one

C11H7BrOS2 — CID 4139296

IUPAC1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)c1sccc1Br
InChIInChI=1S/C11H7BrOS2/c12-9-4-6-15-11(9)10(13)2-1-8-3-5-14-7-8/h1-7H
InChIKeyFDYPPQNCBJTHRJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.47
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one

1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 4139296) has the molecular formula C11H7BrOS2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID4139296
Molecular FormulaC11H7BrOS2
Molecular Weight299.21 g/mol
Exact Mass297.91
IUPAC Name1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)c1sccc1Br
InChIInChI=1S/C11H7BrOS2/c12-9-4-6-15-11(9)10(13)2-1-8-3-5-14-7-8/h1-7H
InChIKeyFDYPPQNCBJTHRJ-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 4139296) is 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one is O=C(C=Cc1ccsc1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is FDYPPQNCBJTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrOS2/c12-9-4-6-15-11(9)10(13)2-1-8-3-5-14-7-8/h1-7H.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one?
1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 4139296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).