4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid

C23H15ClF3NO4S — CID 141166246

IUPAC4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2c(COc3cccc(OCc4cccc(C(F)(F)F)c4)c3)csc12
InChIInChI=1S/C23H15ClF3NO4S/c24-21-19-14(12-33-20(19)18(9-28-21)22(29)30)11-32-17-6-2-5-16(8-17)31-10-13-3-1-4-15(7-13)23(25,26)27/h1-9,12H,10-11H2,(H,29,30)
InChIKeyRKIINAHCXKUTSX-UHFFFAOYSA-N
MW493.89 g/mol
LogP6.82
Rot. Bonds7

About 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid

4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid (PubChem CID 141166246) has the molecular formula C23H15ClF3NO4S and a molecular weight of 493.89 g/mol. Its IUPAC name is 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
PubChem CID141166246
Molecular FormulaC23H15ClF3NO4S
Molecular Weight493.89 g/mol
Exact Mass493.04
IUPAC Name4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2c(COc3cccc(OCc4cccc(C(F)(F)F)c4)c3)csc12
InChIInChI=1S/C23H15ClF3NO4S/c24-21-19-14(12-33-20(19)18(9-28-21)22(29)30)11-32-17-6-2-5-16(8-17)31-10-13-3-1-4-15(7-13)23(25,26)27/h1-9,12H,10-11H2,(H,29,30)
InChIKeyRKIINAHCXKUTSX-UHFFFAOYSA-N
XLogP6.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid (CID 141166246) is 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid is O=C(O)c1cnc(Cl)c2c(COc3cccc(OCc4cccc(C(F)(F)F)c4)c3)csc12.
What is the InChIKey of 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is RKIINAHCXKUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO4S/c24-21-19-14(12-33-20(19)18(9-28-21)22(29)30)11-32-17-6-2-5-16(8-17)31-10-13-3-1-4-15(7-13)23(25,26)27/h1-9,12H,10-11H2,(H,29,30).
What are the key properties of 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid?
4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 493.89 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 141166246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).