2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene

C17H14BrFOS — CID 90394960

IUPAC2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene
SMILESCOc1c(Cc2cc3ccccc3s2)cc(Br)c(C)c1F
InChIInChI=1S/C17H14BrFOS/c1-10-14(18)9-12(17(20-2)16(10)19)8-13-7-11-5-3-4-6-15(11)21-13/h3-7,9H,8H2,1-2H3
InChIKeyYQNTWBPXMZDKCB-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.71
Rot. Bonds3

About 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene

2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene (PubChem CID 90394960) has the molecular formula C17H14BrFOS and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene
PubChem CID90394960
Molecular FormulaC17H14BrFOS
Molecular Weight365.27 g/mol
Exact Mass363.99
IUPAC Name2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene
SMILESCOc1c(Cc2cc3ccccc3s2)cc(Br)c(C)c1F
InChIInChI=1S/C17H14BrFOS/c1-10-14(18)9-12(17(20-2)16(10)19)8-13-7-11-5-3-4-6-15(11)21-13/h3-7,9H,8H2,1-2H3
InChIKeyYQNTWBPXMZDKCB-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene (CID 90394960) is 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene is COc1c(Cc2cc3ccccc3s2)cc(Br)c(C)c1F.
What is the InChIKey of 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is YQNTWBPXMZDKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFOS/c1-10-14(18)9-12(17(20-2)16(10)19)8-13-7-11-5-3-4-6-15(11)21-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene?
2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 365.27 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-fluoro-2-methoxy-4-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 90394960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).