(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one

C13H7BrO2S — CID 138675403

IUPAC(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2sccc2Br)Oc2ccccc21
InChIInChI=1S/C13H7BrO2S/c14-9-5-6-17-12(9)7-11-13(15)8-3-1-2-4-10(8)16-11/h1-7H/b11-7-
InChIKeyWZAADVZGTYNEMR-XFFZJAGNSA-N
MW307.17 g/mol
LogP4.13
Rot. Bonds1

About (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one

(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 138675403) has the molecular formula C13H7BrO2S and a molecular weight of 307.17 g/mol. Its IUPAC name is (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID138675403
Molecular FormulaC13H7BrO2S
Molecular Weight307.17 g/mol
Exact Mass305.94
IUPAC Name(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2sccc2Br)Oc2ccccc21
InChIInChI=1S/C13H7BrO2S/c14-9-5-6-17-12(9)7-11-13(15)8-3-1-2-4-10(8)16-11/h1-7H/b11-7-
InChIKeyWZAADVZGTYNEMR-XFFZJAGNSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 54.13
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 (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 138675403) is (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2sccc2Br)Oc2ccccc21.
What is the InChIKey of (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is WZAADVZGTYNEMR-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H7BrO2S/c14-9-5-6-17-12(9)7-11-13(15)8-3-1-2-4-10(8)16-11/h1-7H/b11-7-.
What are the key properties of (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one?
(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 307.17 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 138675403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).