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

C16H9ClF2O2S — CID 168780891

IUPAC3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H9ClF2O2S/c1-7-11(17)5-4-10(14(7)19)13-9-3-2-8(18)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyAVSINBZEKYQZOW-UHFFFAOYSA-N
MW338.76 g/mol
LogP5.51
Rot. Bonds2

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

3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780891) has the molecular formula C16H9ClF2O2S and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780891
Molecular FormulaC16H9ClF2O2S
Molecular Weight338.76 g/mol
Exact Mass338.00
IUPAC Name3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H9ClF2O2S/c1-7-11(17)5-4-10(14(7)19)13-9-3-2-8(18)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyAVSINBZEKYQZOW-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.76
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-Dichloro-1-benzothiophene-2-carboxylic acid
CID 739884
3,4-Dichloro-1-benzothiophene-2-carboxylic acid
CID 819258
6-Chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026072
3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid
CID 750330
3-Chloro-1-benzothiophene-2-carboxylic acid
CID 307964
3-Chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
6-Chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026378
4-Chlorobenzo(b)thiophene-2-carboxylic Acid
CID 3854516
3-Chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 3798578
2-[7-(4-Chlorobenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 13704401
5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid
CID 2794614
6-Chloro-1-benzothiophene-2-carboxylic acid
CID 7141919

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780891) is 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is Cc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AVSINBZEKYQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2O2S/c1-7-11(17)5-4-10(14(7)19)13-9-3-2-8(18)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 338.76 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).