4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine

C40H26BF6IN2O4S2 — CID 159386687

IUPAC4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
SMILESFC(F)(F)c1ccc(-c2ccc(Oc3cncc4sccc34)cc2)cc1.Ic1ccc(Oc2cncc3sccc23)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3NOS.C13H8INOS.C7H6BF3O2/c21-20(22,23)15-5-1-13(2-6-15)14-3-7-16(8-4-14)25-18-11-24-12-19-17(18)9-10-26-19;14-9-1-3-10(4-2-9)16-12-7-15-8-13-11(12)5-6-17-13;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-12H;1-8H;1-4,12-13H
InChIKeyLLOWTKLEDUQTJL-UHFFFAOYSA-N
MW914.50 g/mol
LogP11.85
Rot. Bonds6

About 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine

4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine (PubChem CID 159386687) has the molecular formula C40H26BF6IN2O4S2 and a molecular weight of 914.50 g/mol. Its IUPAC name is 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
PubChem CID159386687
Molecular FormulaC40H26BF6IN2O4S2
Molecular Weight914.50 g/mol
Exact Mass914.04
IUPAC Name4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
SMILESFC(F)(F)c1ccc(-c2ccc(Oc3cncc4sccc34)cc2)cc1.Ic1ccc(Oc2cncc3sccc23)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3NOS.C13H8INOS.C7H6BF3O2/c21-20(22,23)15-5-1-13(2-6-15)14-3-7-16(8-4-14)25-18-11-24-12-19-17(18)9-10-26-19;14-9-1-3-10(4-2-9)16-12-7-15-8-13-11(12)5-6-17-13;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-12H;1-8H;1-4,12-13H
InChIKeyLLOWTKLEDUQTJL-UHFFFAOYSA-N
XLogP11.85
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.50
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine with MolForge

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Related Compounds

4-(4'-Trifluoromethyl-biphenyl-4-yl-oxy)-thieno[2,3-c]pyridine
CID 58622626
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
4-(Biphenyl-4-yloxy)-thieno[2,3-c]pyridine
CID 58622481
4-(Biphenyl-4-yloxy)-2-phenyl-thieno[2,3-c]pyridine
CID 58622644
2-(5-Benzyloxy-pyridin-3-yl)-4-(biphenyl-4-yloxy)-thieno[2,3-c]pyridine
CID 69485333
2-Phenyl-4-(4-phenylphenoxy)thieno[2,3-c]pyridine;propane
CID 143138162
N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile
CID 157304649
4-(4-Phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methanamine
CID 159582804
4-(4-Phenylphenoxy)thieno[2,3-c]pyridine;2-phenyl-4-(4-phenylphenoxy)thieno[2,3-c]pyridine
CID 161841879
2-Ethyl-4-(4-phenylphenoxy)thieno[2,3-c]pyridine
CID 143138105

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The IUPAC name of 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine (CID 159386687) is 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine.
What is the SMILES notation for 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The canonical SMILES for 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine is FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sccc34)cc2)cc1.Ic1ccc(Oc2cncc3sccc23)cc1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The InChIKey is LLOWTKLEDUQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NOS.C13H8INOS.C7H6BF3O2/c21-20(22,23)15-5-1-13(2-6-15)14-3-7-16(8-4-14)25-18-11-24-12-19-17(18)9-10-26-19;14-9-1-3-10(4-2-9)16-12-7-15-8-13-11(12)5-6-17-13;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-12H;1-8H;1-4,12-13H.
What are the key properties of 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine has a molecular weight of 914.50 g/mol, XLogP of 11.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine is sourced from PubChem (CID 159386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).