2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene

C13H11Br3O2S — CID 63442769

IUPAC2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2cc(Br)sc2Br)c(OC)c1
InChIInChI=1S/C13H11Br3O2S/c1-17-7-3-4-8(10(5-7)18-2)12(15)9-6-11(14)19-13(9)16/h3-6,12H,1-2H3
InChIKeyGVIATTSGXMTIMY-UHFFFAOYSA-N
MW471.01 g/mol
LogP5.77
Rot. Bonds4

About 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene

2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene (PubChem CID 63442769) has the molecular formula C13H11Br3O2S and a molecular weight of 471.01 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
PubChem CID63442769
Molecular FormulaC13H11Br3O2S
Molecular Weight471.01 g/mol
Exact Mass467.80
IUPAC Name2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2cc(Br)sc2Br)c(OC)c1
InChIInChI=1S/C13H11Br3O2S/c1-17-7-3-4-8(10(5-7)18-2)12(15)9-6-11(14)19-13(9)16/h3-6,12H,1-2H3
InChIKeyGVIATTSGXMTIMY-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
CID 107964679
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
1-[bromo-(2,5-dimethylphenyl)methyl]-2,4-dimethoxybenzene
CID 63442063
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
CID 55197955
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944
N-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43490698

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene (CID 63442769) is 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene is COc1ccc(C(Br)c2cc(Br)sc2Br)c(OC)c1.
What is the InChIKey of 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene?
The InChIKey is GVIATTSGXMTIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3O2S/c1-17-7-3-4-8(10(5-7)18-2)12(15)9-6-11(14)19-13(9)16/h3-6,12H,1-2H3.
What are the key properties of 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene has a molecular weight of 471.01 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 63442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).