5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran

C17H12ClFOS — CID 81105663

IUPAC5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESFc1ccc2cc(C(Cl)c3ccc4c(c3)COC4)sc2c1
InChIInChI=1S/C17H12ClFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2
InChIKeyOLBOYHYKAGFORE-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.40
Rot. Bonds2

About 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran

5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 81105663) has the molecular formula C17H12ClFOS and a molecular weight of 318.80 g/mol. Its IUPAC name is 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID81105663
Molecular FormulaC17H12ClFOS
Molecular Weight318.80 g/mol
Exact Mass318.03
IUPAC Name5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESFc1ccc2cc(C(Cl)c3ccc4c(c3)COC4)sc2c1
InChIInChI=1S/C17H12ClFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2
InChIKeyOLBOYHYKAGFORE-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran 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 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran (CID 81105663) is 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran is Fc1ccc2cc(C(Cl)c3ccc4c(c3)COC4)sc2c1.
What is the InChIKey of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is OLBOYHYKAGFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2.
What are the key properties of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 318.80 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 81105663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).