5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene

C19H18ClFO2S — CID 131986170

IUPAC5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
SMILESCOCCOc1ccc(-c2c(F)sc3ccc(CCl)cc23)c(C)c1
InChIInChI=1S/C19H18ClFO2S/c1-12-9-14(23-8-7-22-2)4-5-15(12)18-16-10-13(11-20)3-6-17(16)24-19(18)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyFOMHXKWLJXPMNB-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.78
Rot. Bonds6

About 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene

5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene (PubChem CID 131986170) has the molecular formula C19H18ClFO2S and a molecular weight of 364.87 g/mol. Its IUPAC name is 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene.

Molecular Properties

Compound Name5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
PubChem CID131986170
Molecular FormulaC19H18ClFO2S
Molecular Weight364.87 g/mol
Exact Mass364.07
IUPAC Name5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
SMILESCOCCOc1ccc(-c2c(F)sc3ccc(CCl)cc23)c(C)c1
InChIInChI=1S/C19H18ClFO2S/c1-12-9-14(23-8-7-22-2)4-5-15(12)18-16-10-13(11-20)3-6-17(16)24-19(18)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyFOMHXKWLJXPMNB-UHFFFAOYSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
CID 131986255
5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
CID 158578305
ethane;1-fluoro-4-(2-methoxyethoxy)-2-methylbenzene
CID 145070405
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
4-(2-methoxyethoxy)-1-methyl-2-(trifluoromethyl)benzene
CID 20785482
3-chloro-1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160891004
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 157332522
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
CID 145384693
5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine
CID 131053815
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene?
The IUPAC name of 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene (CID 131986170) is 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene.
What is the SMILES notation for 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene?
The canonical SMILES for 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene is COCCOc1ccc(-c2c(F)sc3ccc(CCl)cc23)c(C)c1.
What is the InChIKey of 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene?
The InChIKey is FOMHXKWLJXPMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFO2S/c1-12-9-14(23-8-7-22-2)4-5-15(12)18-16-10-13(11-20)3-6-17(16)24-19(18)21/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene?
5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene has a molecular weight of 364.87 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene is sourced from PubChem (CID 131986170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).