3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene

C16H12BrClOS — CID 63439589

IUPAC3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Br)c2csc3ccccc23)cc1Cl
InChIInChI=1S/C16H12BrClOS/c1-19-14-7-6-10(8-13(14)18)16(17)12-9-20-15-5-3-2-4-11(12)15/h2-9,16H,1H3
InChIKeyZOYYJCVKEFUEDE-UHFFFAOYSA-N
MW367.70 g/mol
LogP6.05
Rot. Bonds3

About 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene

3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene (PubChem CID 63439589) has the molecular formula C16H12BrClOS and a molecular weight of 367.70 g/mol. Its IUPAC name is 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
PubChem CID63439589
Molecular FormulaC16H12BrClOS
Molecular Weight367.70 g/mol
Exact Mass365.95
IUPAC Name3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Br)c2csc3ccccc23)cc1Cl
InChIInChI=1S/C16H12BrClOS/c1-19-14-7-6-10(8-13(14)18)16(17)12-9-20-15-5-3-2-4-11(12)15/h2-9,16H,1H3
InChIKeyZOYYJCVKEFUEDE-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,3-dichlorobenzene
CID 63439370
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol
CID 61088025
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592
3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
CID 63437601
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
[1-benzothiophen-3-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105303991

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene (CID 63439589) is 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene is COc1ccc(C(Br)c2csc3ccccc23)cc1Cl.
What is the InChIKey of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene?
The InChIKey is ZOYYJCVKEFUEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClOS/c1-19-14-7-6-10(8-13(14)18)16(17)12-9-20-15-5-3-2-4-11(12)15/h2-9,16H,1H3.
What are the key properties of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene?
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene has a molecular weight of 367.70 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63439589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).