2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H14ClFO2S — CID 3736517

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2
InChIKeyFSLSXEVIHKAOKE-UHFFFAOYSA-N
MW396.87 g/mol
LogP6.39
Rot. Bonds4

About 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 3736517) has the molecular formula C22H14ClFO2S and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID3736517
Molecular FormulaC22H14ClFO2S
Molecular Weight396.87 g/mol
Exact Mass396.04
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2
InChIKeyFSLSXEVIHKAOKE-UHFFFAOYSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 3736517) is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is FSLSXEVIHKAOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2.
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 396.87 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 3736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).