7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene

C15H12Br2S2 — CID 81147886

IUPAC7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene
SMILESCCc1ccc(C(Br)c2csc3c(Br)cccc23)s1
InChIInChI=1S/C15H12Br2S2/c1-2-9-6-7-13(19-9)14(17)11-8-18-15-10(11)4-3-5-12(15)16/h3-8,14H,2H2,1H3
InChIKeyFRBDYLJPRLYOLX-UHFFFAOYSA-N
MW416.20 g/mol
LogP6.77
Rot. Bonds3

About 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene

7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene (PubChem CID 81147886) has the molecular formula C15H12Br2S2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene
PubChem CID81147886
Molecular FormulaC15H12Br2S2
Molecular Weight416.20 g/mol
Exact Mass413.87
IUPAC Name7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene
SMILESCCc1ccc(C(Br)c2csc3c(Br)cccc23)s1
InChIInChI=1S/C15H12Br2S2/c1-2-9-6-7-13(19-9)14(17)11-8-18-15-10(11)4-3-5-12(15)16/h3-8,14H,2H2,1H3
InChIKeyFRBDYLJPRLYOLX-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.20
LogP ≤ 56.77
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

7-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-1-benzothiophene
CID 114021677
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
7-bromo-3-[bromo-(2-fluorophenyl)methyl]-1-benzothiophene
CID 81147103
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
CID 81147349
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
CID 81148280
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
CID 107991596
2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran
CID 81129509
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
2-[bromo-(2-ethoxyphenyl)methyl]-5-ethylthiophene
CID 63439318

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene (CID 81147886) is 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene is CCc1ccc(C(Br)c2csc3c(Br)cccc23)s1.
What is the InChIKey of 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene?
The InChIKey is FRBDYLJPRLYOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2S2/c1-2-9-6-7-13(19-9)14(17)11-8-18-15-10(11)4-3-5-12(15)16/h3-8,14H,2H2,1H3.
What are the key properties of 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene?
7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene has a molecular weight of 416.20 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 81147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).