(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate

C15H8ClFO2S — CID 595085

IUPAC(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C15H8ClFO2S/c16-11-8-10(17)5-6-12(11)19-15(18)14-7-9-3-1-2-4-13(9)20-14/h1-8H
InChIKeyUCNGIQXEPIKRIH-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.91
Rot. Bonds2

About (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate

(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate (PubChem CID 595085) has the molecular formula C15H8ClFO2S and a molecular weight of 306.75 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate
PubChem CID595085
Molecular FormulaC15H8ClFO2S
Molecular Weight306.75 g/mol
Exact Mass305.99
IUPAC Name(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C15H8ClFO2S/c16-11-8-10(17)5-6-12(11)19-15(18)14-7-9-3-1-2-4-13(9)20-14/h1-8H
InChIKeyUCNGIQXEPIKRIH-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-4-fluorophenyl) 1-benzothiophene-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 (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate (CID 595085) is (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate is O=C(Oc1ccc(F)cc1Cl)c1cc2ccccc2s1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is UCNGIQXEPIKRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO2S/c16-11-8-10(17)5-6-12(11)19-15(18)14-7-9-3-1-2-4-13(9)20-14/h1-8H.
What are the key properties of (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate?
(2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 595085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).