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

C14H13Br3O2S — CID 80538722

IUPAC2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)12-6-9(15)14(17)20-12/h4-6,13H,1-3H3
InChIKeyKJPPLIBADRUCTC-UHFFFAOYSA-N
MW485.04 g/mol
LogP6.08
Rot. Bonds4

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

2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (PubChem CID 80538722) has the molecular formula C14H13Br3O2S and a molecular weight of 485.04 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
PubChem CID80538722
Molecular FormulaC14H13Br3O2S
Molecular Weight485.04 g/mol
Exact Mass481.82
IUPAC Name2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)12-6-9(15)14(17)20-12/h4-6,13H,1-3H3
InChIKeyKJPPLIBADRUCTC-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 56.08
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-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
2,3-dibromo-5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]thiophene
CID 80534570
2,3-dibromo-5-[bromo-(2-bromo-3-methylphenyl)methyl]thiophene
CID 107983607
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
(2-bromo-4,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanamine
CID 79981793
2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538848
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 80534250
3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102836139

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (CID 80538722) is 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is COc1cc(C)c(C(Br)c2cc(Br)c(Br)s2)cc1OC.
What is the InChIKey of 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The InChIKey is KJPPLIBADRUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)12-6-9(15)14(17)20-12/h4-6,13H,1-3H3.
What are the key properties of 2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene has a molecular weight of 485.04 g/mol, XLogP of 6.08, 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-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is sourced from PubChem (CID 80538722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).