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

C16H8ClF3O2S — CID 168780823

IUPAC3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1c(F)c(Cl)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O2S/c1-6-13(19)9(5-10(17)14(6)20)12-8-3-2-7(18)4-11(8)23-15(12)16(21)22/h2-5H,1H3,(H,21,22)
InChIKeyAIXFSGNLAFSAQA-UHFFFAOYSA-N
MW356.75 g/mol
LogP5.65
Rot. Bonds2

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

3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780823) has the molecular formula C16H8ClF3O2S and a molecular weight of 356.75 g/mol. Its IUPAC name is 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780823
Molecular FormulaC16H8ClF3O2S
Molecular Weight356.75 g/mol
Exact Mass355.99
IUPAC Name3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1c(F)c(Cl)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O2S/c1-6-13(19)9(5-10(17)14(6)20)12-8-3-2-7(18)4-11(8)23-15(12)16(21)22/h2-5H,1H3,(H,21,22)
InChIKeyAIXFSGNLAFSAQA-UHFFFAOYSA-N
XLogP5.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.75
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780823) is 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is Cc1c(F)c(Cl)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AIXFSGNLAFSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3O2S/c1-6-13(19)9(5-10(17)14(6)20)12-8-3-2-7(18)4-11(8)23-15(12)16(21)22/h2-5H,1H3,(H,21,22).
What are the key properties of 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 356.75 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-difluoro-3-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).