7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid

C10H7BrO3S — CID 22721627

IUPAC7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(Br)c2sc(C(=O)O)cc12
InChIInChI=1S/C10H7BrO3S/c1-14-7-3-2-6(11)9-5(7)4-8(15-9)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQMXRTALYIKVTDZ-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.37
Rot. Bonds2

About 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid

7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 22721627) has the molecular formula C10H7BrO3S and a molecular weight of 287.13 g/mol. Its IUPAC name is 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID22721627
Molecular FormulaC10H7BrO3S
Molecular Weight287.13 g/mol
Exact Mass285.93
IUPAC Name7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(Br)c2sc(C(=O)O)cc12
InChIInChI=1S/C10H7BrO3S/c1-14-7-3-2-6(11)9-5(7)4-8(15-9)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQMXRTALYIKVTDZ-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 22721627) is 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1ccc(Br)c2sc(C(=O)O)cc12.
What is the InChIKey of 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is QMXRTALYIKVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3S/c1-14-7-3-2-6(11)9-5(7)4-8(15-9)10(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid?
7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 287.13 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 22721627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).