6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid

C16H9Cl2FO2S — CID 168780864

IUPAC6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c(F)cc1Cl
InChIInChI=1S/C16H9Cl2FO2S/c1-7-4-10(12(19)6-11(7)18)14-9-3-2-8(17)5-13(9)22-15(14)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyQLPWJTTZEFFFBC-UHFFFAOYSA-N
MW355.22 g/mol
LogP6.02
Rot. Bonds2

About 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid

6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780864) has the molecular formula C16H9Cl2FO2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780864
Molecular FormulaC16H9Cl2FO2S
Molecular Weight355.22 g/mol
Exact Mass353.97
IUPAC Name6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c(F)cc1Cl
InChIInChI=1S/C16H9Cl2FO2S/c1-7-4-10(12(19)6-11(7)18)14-9-3-2-8(17)5-13(9)22-15(14)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyQLPWJTTZEFFFBC-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168781003
azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168780958
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
6-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 130866263

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780864) is 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c(F)cc1Cl.
What is the InChIKey of 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is QLPWJTTZEFFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FO2S/c1-7-4-10(12(19)6-11(7)18)14-9-3-2-8(17)5-13(9)22-15(14)16(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid?
6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 355.22 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).