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

C13H10Br2Cl2O2S — CID 107964535

IUPAC2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Cl)c(C(Cl)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C13H10Br2Cl2O2S/c1-18-9-3-6(8(16)5-10(9)19-2)12(17)7-4-11(14)20-13(7)15/h3-5,12H,1-2H3
InChIKeyAEMUKTQPUIRXGV-UHFFFAOYSA-N
MW461.00 g/mol
LogP6.27
Rot. Bonds4

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

2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene (PubChem CID 107964535) has the molecular formula C13H10Br2Cl2O2S and a molecular weight of 461.00 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
PubChem CID107964535
Molecular FormulaC13H10Br2Cl2O2S
Molecular Weight461.00 g/mol
Exact Mass457.81
IUPAC Name2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Cl)c(C(Cl)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C13H10Br2Cl2O2S/c1-18-9-3-6(8(16)5-10(9)19-2)12(17)7-4-11(14)20-13(7)15/h3-5,12H,1-2H3
InChIKeyAEMUKTQPUIRXGV-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 56.27
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-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
CID 55197955
(2,5-dibromothiophen-3-yl)-(2,5-dichloro-4-methoxyphenyl)methanol
CID 107964358
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
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
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047
1-chloro-2-[chloro-(5-chloro-2-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63433124
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
CID 55198913
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene (CID 107964535) is 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene is COc1cc(Cl)c(C(Cl)c2cc(Br)sc2Br)cc1OC.
What is the InChIKey of 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene?
The InChIKey is AEMUKTQPUIRXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2Cl2O2S/c1-18-9-3-6(8(16)5-10(9)19-2)12(17)7-4-11(14)20-13(7)15/h3-5,12H,1-2H3.
What are the key properties of 2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene has a molecular weight of 461.00 g/mol, XLogP of 6.27, 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-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).