2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene

C16H11Br2ClOS — CID 63436168

IUPAC2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1cc2ccccc2s1
InChIInChI=1S/C16H11Br2ClOS/c1-20-16-11(7-10(19)8-12(16)17)15(18)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,1H3
InChIKeyXSPINYIZYYVVRG-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.81
Rot. Bonds3

About 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene

2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene (PubChem CID 63436168) has the molecular formula C16H11Br2ClOS and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
PubChem CID63436168
Molecular FormulaC16H11Br2ClOS
Molecular Weight446.59 g/mol
Exact Mass443.86
IUPAC Name2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1cc2ccccc2s1
InChIInChI=1S/C16H11Br2ClOS/c1-20-16-11(7-10(19)8-12(16)17)15(18)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,1H3
InChIKeyXSPINYIZYYVVRG-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.81
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-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine
CID 61407060
1-bromo-3-[bromo-(4-bromo-2-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435954
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807715
1-bromo-3-[bromo-(2-chloro-4-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 106862986
1-bromo-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435996
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
CID 63443757
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
(3-bromo-5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methanamine
CID 43106958
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
CID 79975170
2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
CID 63445065
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanol
CID 63427922

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene (CID 63436168) is 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene is COc1c(Br)cc(Cl)cc1C(Br)c1cc2ccccc2s1.
What is the InChIKey of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene?
The InChIKey is XSPINYIZYYVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClOS/c1-20-16-11(7-10(19)8-12(16)17)15(18)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,1H3.
What are the key properties of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene?
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene has a molecular weight of 446.59 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63436168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).