(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C16H10ClFO3S — CID 26101594

IUPAC(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFO3S/c1-20-11-4-2-3-5-12(11)21-16(19)15-14(17)10-7-6-9(18)8-13(10)22-15/h2-8H,1H3
InChIKeyPACHEZHACKSPJF-UHFFFAOYSA-N
MW336.77 g/mol
LogP4.92
Rot. Bonds3

About (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 26101594) has the molecular formula C16H10ClFO3S and a molecular weight of 336.77 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID26101594
Molecular FormulaC16H10ClFO3S
Molecular Weight336.77 g/mol
Exact Mass336.00
IUPAC Name(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFO3S/c1-20-11-4-2-3-5-12(11)21-16(19)15-14(17)10-7-6-9(18)8-13(10)22-15/h2-8H,1H3
InChIKeyPACHEZHACKSPJF-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl) 3-chloro-6-fluoro-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

Related Compounds

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16561325
(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8764200
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3655517
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 26101594) is (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccccc1OC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is PACHEZHACKSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO3S/c1-20-11-4-2-3-5-12(11)21-16(19)15-14(17)10-7-6-9(18)8-13(10)22-15/h2-8H,1H3.
What are the key properties of (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 336.77 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 26101594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).