3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene

C17H13Cl2FOS — CID 22171160

IUPAC3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
SMILESFc1ccc(OC(CCCl)c2ccccc2)c2scc(Cl)c12
InChIInChI=1S/C17H13Cl2FOS/c18-9-8-14(11-4-2-1-3-5-11)21-15-7-6-13(20)16-12(19)10-22-17(15)16/h1-7,10,14H,8-9H2
InChIKeyCHNUTPLNAXETSZ-UHFFFAOYSA-N
MW355.26 g/mol
LogP6.44
Rot. Bonds5

About 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene

3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene (PubChem CID 22171160) has the molecular formula C17H13Cl2FOS and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
PubChem CID22171160
Molecular FormulaC17H13Cl2FOS
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
SMILESFc1ccc(OC(CCCl)c2ccccc2)c2scc(Cl)c12
InChIInChI=1S/C17H13Cl2FOS/c18-9-8-14(11-4-2-1-3-5-11)21-15-7-6-13(20)16-12(19)10-22-17(15)16/h1-7,10,14H,8-9H2
InChIKeyCHNUTPLNAXETSZ-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.26
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Chlorophenoxy)-1-benzothiophene
CID 11322943
(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 10293499
3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 22171119
7-(3-Chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
CID 22171170
3-Chloro-4-fluoro-7-methoxy-1-benzothiophene
CID 22171173
7-(3-Chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
CID 22171181
4-(3-Chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
CID 22171187
4-[(1S)-3-chloro-1-phenylpropoxy]-2-fluoro-1-benzothiophene
CID 58630674
4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene
CID 58630675
6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene
CID 58630678
7-[(1S)-3-chloro-1-phenylpropoxy]-2-fluoro-1-benzothiophene
CID 58630683
6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene
CID 58630685

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The IUPAC name of 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene (CID 22171160) is 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene.
What is the SMILES notation for 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The canonical SMILES for 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene is Fc1ccc(OC(CCCl)c2ccccc2)c2scc(Cl)c12.
What is the InChIKey of 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The InChIKey is CHNUTPLNAXETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FOS/c18-9-8-14(11-4-2-1-3-5-11)21-15-7-6-13(20)16-12(19)10-22-17(15)16/h1-7,10,14H,8-9H2.
What are the key properties of 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene has a molecular weight of 355.26 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene is sourced from PubChem (CID 22171160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).