methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate

C8H4Br2O2SSe — CID 70874095

IUPACmethyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)[se]c(Br)c2s1
InChIInChI=1S/C8H4Br2O2SSe/c1-12-8(11)4-2-3-5(13-4)7(10)14-6(3)9/h2H,1H3
InChIKeyRHDXATRGPJYBKT-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.27
Rot. Bonds1

About methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate

methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate (PubChem CID 70874095) has the molecular formula C8H4Br2O2SSe and a molecular weight of 402.95 g/mol. Its IUPAC name is methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
PubChem CID70874095
Molecular FormulaC8H4Br2O2SSe
Molecular Weight402.95 g/mol
Exact Mass401.75
IUPAC Namemethyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)[se]c(Br)c2s1
InChIInChI=1S/C8H4Br2O2SSe/c1-12-8(11)4-2-3-5(13-4)7(10)14-6(3)9/h2H,1H3
InChIKeyRHDXATRGPJYBKT-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromothieno[2,3-b]thiophene-5-carboxylate
CID 133061638
methyl 7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylate
CID 154671471
methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 169496676
methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 58622488
methyl 5-amino-4-bromothiophene-2-carboxylate;hydrochloride
CID 172915979
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
methyl 7-formyl-4-hydroxy-1-benzothiophene-2-carboxylate
CID 131475879
methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate
CID 131384559
methyl 3-amino-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 44558323
methyl 5-bromo-4-cyanothiophene-2-carboxylate
CID 131359808
methyl 4-[(2-amino-2-oxoethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 64591938

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate (CID 70874095) is methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate is COC(=O)c1cc2c(Br)[se]c(Br)c2s1.
What is the InChIKey of methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate?
The InChIKey is RHDXATRGPJYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2O2SSe/c1-12-8(11)4-2-3-5(13-4)7(10)14-6(3)9/h2H,1H3.
What are the key properties of methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate?
methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate has a molecular weight of 402.95 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 70874095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).