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

C13H11Br2ClO2S — CID 80534556

IUPAC2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(OC)c(C(Cl)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H11Br2ClO2S/c1-17-7-3-4-10(18-2)8(5-7)12(16)11-6-9(14)13(15)19-11/h3-6,12H,1-2H3
InChIKeyZKYQPYYNAWLOHJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.62
Rot. Bonds4

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

2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene (PubChem CID 80534556) has the molecular formula C13H11Br2ClO2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
PubChem CID80534556
Molecular FormulaC13H11Br2ClO2S
Molecular Weight426.56 g/mol
Exact Mass423.85
IUPAC Name2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(OC)c(C(Cl)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H11Br2ClO2S/c1-17-7-3-4-10(18-2)8(5-7)12(16)11-6-9(14)13(15)19-11/h3-6,12H,1-2H3
InChIKeyZKYQPYYNAWLOHJ-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.62
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

2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278453
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
(5-bromo-4-chlorothiophen-2-yl)-(2,5-dimethoxyphenyl)methanamine
CID 80530686
2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
CID 80538886
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
(5-chloro-2-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 80533194
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
CID 79999407

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene (CID 80534556) is 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene is COc1ccc(OC)c(C(Cl)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene?
The InChIKey is ZKYQPYYNAWLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClO2S/c1-17-7-3-4-10(18-2)8(5-7)12(16)11-6-9(14)13(15)19-11/h3-6,12H,1-2H3.
What are the key properties of 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene has a molecular weight of 426.56 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 80534556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).