(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one

C15H8Cl2O2S — CID 126059496

IUPAC(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one
SMILESO=C1OC(c2cccs2)=C/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C15H8Cl2O2S/c16-11-3-1-4-12(17)10(11)7-9-8-13(19-15(9)18)14-5-2-6-20-14/h1-8H/b9-7+
InChIKeyXCGBOGVALUPIBI-VQHVLOKHSA-N
MW323.20 g/mol
LogP5.04
Rot. Bonds2

About (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one

(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one (PubChem CID 126059496) has the molecular formula C15H8Cl2O2S and a molecular weight of 323.20 g/mol. Its IUPAC name is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one
PubChem CID126059496
Molecular FormulaC15H8Cl2O2S
Molecular Weight323.20 g/mol
Exact Mass321.96
IUPAC Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one
SMILESO=C1OC(c2cccs2)=C/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C15H8Cl2O2S/c16-11-3-1-4-12(17)10(11)7-9-8-13(19-15(9)18)14-5-2-6-20-14/h1-8H/b9-7+
InChIKeyXCGBOGVALUPIBI-VQHVLOKHSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one?
The IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one (CID 126059496) is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one?
The canonical SMILES for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one is O=C1OC(c2cccs2)=C/C1=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one?
The InChIKey is XCGBOGVALUPIBI-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H8Cl2O2S/c16-11-3-1-4-12(17)10(11)7-9-8-13(19-15(9)18)14-5-2-6-20-14/h1-8H/b9-7+.
What are the key properties of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one?
(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one has a molecular weight of 323.20 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-thiophen-2-ylfuran-2-one is sourced from PubChem (CID 126059496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).