(4-methylphenyl) 3-bromothiophene-2-carboxylate

C12H9BrO2S — CID 78885789

IUPAC(4-methylphenyl) 3-bromothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2Br)cc1
InChIInChI=1S/C12H9BrO2S/c1-8-2-4-9(5-3-8)15-12(14)11-10(13)6-7-16-11/h2-7H,1H3
InChIKeyOXQQHKDQHUTNEO-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.04
Rot. Bonds2

About (4-methylphenyl) 3-bromothiophene-2-carboxylate

(4-methylphenyl) 3-bromothiophene-2-carboxylate (PubChem CID 78885789) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is (4-methylphenyl) 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-bromothiophene-2-carboxylate
PubChem CID78885789
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name(4-methylphenyl) 3-bromothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sccc2Br)cc1
InChIInChI=1S/C12H9BrO2S/c1-8-2-4-9(5-3-8)15-12(14)11-10(13)6-7-16-11/h2-7H,1H3
InChIKeyOXQQHKDQHUTNEO-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 3-bromothiophene-2-carboxylate 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 (4-methylphenyl) 3-bromothiophene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 3-bromothiophene-2-carboxylate (CID 78885789) is (4-methylphenyl) 3-bromothiophene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-bromothiophene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-bromothiophene-2-carboxylate is Cc1ccc(OC(=O)c2sccc2Br)cc1.
What is the InChIKey of (4-methylphenyl) 3-bromothiophene-2-carboxylate?
The InChIKey is OXQQHKDQHUTNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-8-2-4-9(5-3-8)15-12(14)11-10(13)6-7-16-11/h2-7H,1H3.
What are the key properties of (4-methylphenyl) 3-bromothiophene-2-carboxylate?
(4-methylphenyl) 3-bromothiophene-2-carboxylate has a molecular weight of 297.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78885789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).