3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid

C13H11BrO3S — CID 54595365

IUPAC3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCc1csc(Br)c1
InChIInChI=1S/C13H11BrO3S/c1-8-2-3-10(13(15)16)5-11(8)17-6-9-4-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyQJFLFJMXQSAROL-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.10
Rot. Bonds4

About 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid

3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid (PubChem CID 54595365) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid
PubChem CID54595365
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCc1csc(Br)c1
InChIInChI=1S/C13H11BrO3S/c1-8-2-3-10(13(15)16)5-11(8)17-6-9-4-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyQJFLFJMXQSAROL-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid (CID 54595365) is 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid?
The InChIKey is QJFLFJMXQSAROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-8-2-3-10(13(15)16)5-11(8)17-6-9-4-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid?
3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid has a molecular weight of 327.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 54595365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).