2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran

C13H7Br2NO3S — CID 81129509

IUPAC2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Br)c2csc3c(Br)cccc23)o1
InChIInChI=1S/C13H7Br2NO3S/c14-9-3-1-2-7-8(6-20-13(7)9)12(15)10-4-5-11(19-10)16(17)18/h1-6,12H
InChIKeyWDTQXPLVYHABMU-UHFFFAOYSA-N
MW417.08 g/mol
LogP5.65
Rot. Bonds3

About 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran

2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran (PubChem CID 81129509) has the molecular formula C13H7Br2NO3S and a molecular weight of 417.08 g/mol. Its IUPAC name is 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran
PubChem CID81129509
Molecular FormulaC13H7Br2NO3S
Molecular Weight417.08 g/mol
Exact Mass414.85
IUPAC Name2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Br)c2csc3c(Br)cccc23)o1
InChIInChI=1S/C13H7Br2NO3S/c14-9-3-1-2-7-8(6-20-13(7)9)12(15)10-4-5-11(19-10)16(17)18/h1-6,12H
InChIKeyWDTQXPLVYHABMU-UHFFFAOYSA-N
XLogP5.65
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.08
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran (CID 81129509) is 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran is O=[N+]([O-])c1ccc(C(Br)c2csc3c(Br)cccc23)o1.
What is the InChIKey of 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran?
The InChIKey is WDTQXPLVYHABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO3S/c14-9-3-1-2-7-8(6-20-13(7)9)12(15)10-4-5-11(19-10)16(17)18/h1-6,12H.
What are the key properties of 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran?
2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran has a molecular weight of 417.08 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran is sourced from PubChem (CID 81129509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).