5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid

C18H10Br2O4S2 — CID 67631930

IUPAC5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Br)ccc12.O=C(O)c1csc2ccc(Br)cc12
InChIInChI=1S/2C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12;10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h2*1-4H,(H,11,12)
InChIKeyJGYDJHBXGJZJTD-UHFFFAOYSA-N
MW514.22 g/mol
LogP6.72
Rot. Bonds2

About 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid

5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid (PubChem CID 67631930) has the molecular formula C18H10Br2O4S2 and a molecular weight of 514.22 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid
PubChem CID67631930
Molecular FormulaC18H10Br2O4S2
Molecular Weight514.22 g/mol
Exact Mass511.84
IUPAC Name5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Br)ccc12.O=C(O)c1csc2ccc(Br)cc12
InChIInChI=1S/2C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12;10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h2*1-4H,(H,11,12)
InChIKeyJGYDJHBXGJZJTD-UHFFFAOYSA-N
XLogP6.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid (CID 67631930) is 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2cc(Br)ccc12.O=C(O)c1csc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid?
The InChIKey is JGYDJHBXGJZJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12;10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h2*1-4H,(H,11,12).
What are the key properties of 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid?
5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid has a molecular weight of 514.22 g/mol, XLogP of 6.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 67631930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).