6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid

C15H6Cl2F2O2S — CID 168780888

IUPAC6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)cc(F)c1Cl
InChIInChI=1S/C15H6Cl2F2O2S/c16-6-1-2-8-11(3-6)22-14(15(20)21)12(8)9-4-7(18)5-10(19)13(9)17/h1-5H,(H,20,21)
InChIKeyBKZDIYORNDNJOX-UHFFFAOYSA-N
MW359.18 g/mol
LogP5.85
Rot. Bonds2

About 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid

6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780888) has the molecular formula C15H6Cl2F2O2S and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780888
Molecular FormulaC15H6Cl2F2O2S
Molecular Weight359.18 g/mol
Exact Mass357.94
IUPAC Name6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)cc(F)c1Cl
InChIInChI=1S/C15H6Cl2F2O2S/c16-6-1-2-8-11(3-6)22-14(15(20)21)12(8)9-4-7(18)5-10(19)13(9)17/h1-5H,(H,20,21)
InChIKeyBKZDIYORNDNJOX-UHFFFAOYSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.18
LogP ≤ 55.85
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 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid (CID 168780888) is 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)cc(F)c1Cl.
What is the InChIKey of 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is BKZDIYORNDNJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F2O2S/c16-6-1-2-8-11(3-6)22-14(15(20)21)12(8)9-4-7(18)5-10(19)13(9)17/h1-5H,(H,20,21).
What are the key properties of 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid?
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 359.18 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).