2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid

C12H8Cl2O4S — CID 13290041

IUPAC2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid
SMILESCC(=O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1
InChIInChI=1S/C12H8Cl2O4S/c1-5(15)8-3-6-2-7(18-4-9(16)17)10(13)11(14)12(6)19-8/h2-3H,4H2,1H3,(H,16,17)
InChIKeyOJWLCGPCMGKVSX-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.87
Rot. Bonds4

About 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid

2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid (PubChem CID 13290041) has the molecular formula C12H8Cl2O4S and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid
PubChem CID13290041
Molecular FormulaC12H8Cl2O4S
Molecular Weight319.17 g/mol
Exact Mass317.95
IUPAC Name2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid
SMILESCC(=O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1
InChIInChI=1S/C12H8Cl2O4S/c1-5(15)8-3-6-2-7(18-4-9(16)17)10(13)11(14)12(6)19-8/h2-3H,4H2,1H3,(H,16,17)
InChIKeyOJWLCGPCMGKVSX-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid 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

2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
CID 70453603
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-(2-amino-4-chloro-5-methoxyphenoxy)acetic acid
CID 18543387
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444652
1-(7-amino-1-benzothiophen-2-yl)ethanone
CID 142819790
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid (CID 13290041) is 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid is CC(=O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1.
What is the InChIKey of 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid?
The InChIKey is OJWLCGPCMGKVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4S/c1-5(15)8-3-6-2-7(18-4-9(16)17)10(13)11(14)12(6)19-8/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid?
2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid has a molecular weight of 319.17 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid is sourced from PubChem (CID 13290041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).