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

C16H9ClF2O3S — CID 168780917

IUPAC3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1Cl
InChIInChI=1S/C16H9ClF2O3S/c1-22-10-5-4-9(19)13(14(10)17)12-8-3-2-7(18)6-11(8)23-15(12)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyPKFWKTBQVQCUPX-UHFFFAOYSA-N
MW354.76 g/mol
LogP5.21
Rot. Bonds3

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

3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780917) has the molecular formula C16H9ClF2O3S and a molecular weight of 354.76 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780917
Molecular FormulaC16H9ClF2O3S
Molecular Weight354.76 g/mol
Exact Mass353.99
IUPAC Name3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1Cl
InChIInChI=1S/C16H9ClF2O3S/c1-22-10-5-4-9(19)13(14(10)17)12-8-3-2-7(18)6-11(8)23-15(12)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyPKFWKTBQVQCUPX-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.76
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780917) is 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is COc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1Cl.
What is the InChIKey of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is PKFWKTBQVQCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2O3S/c1-22-10-5-4-9(19)13(14(10)17)12-8-3-2-7(18)6-11(8)23-15(12)16(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 354.76 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).