4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine

C17H9ClFNOS — CID 70115535

IUPAC4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine
SMILESFc1cc(Cl)ccc1Oc1ccnc2c1sc1ccccc12
InChIInChI=1S/C17H9ClFNOS/c18-10-5-6-13(12(19)9-10)21-14-7-8-20-16-11-3-1-2-4-15(11)22-17(14)16/h1-9H
InChIKeyKEYFBKACTDLJPZ-UHFFFAOYSA-N
MW329.78 g/mol
LogP6.03
Rot. Bonds2

About 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine

4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 70115535) has the molecular formula C17H9ClFNOS and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine
PubChem CID70115535
Molecular FormulaC17H9ClFNOS
Molecular Weight329.78 g/mol
Exact Mass329.01
IUPAC Name4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine
SMILESFc1cc(Cl)ccc1Oc1ccnc2c1sc1ccccc12
InChIInChI=1S/C17H9ClFNOS/c18-10-5-6-13(12(19)9-10)21-14-7-8-20-16-11-3-1-2-4-15(11)22-17(14)16/h1-9H
InChIKeyKEYFBKACTDLJPZ-UHFFFAOYSA-N
XLogP6.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.78
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine (CID 70115535) is 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine is Fc1cc(Cl)ccc1Oc1ccnc2c1sc1ccccc12.
What is the InChIKey of 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is KEYFBKACTDLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFNOS/c18-10-5-6-13(12(19)9-10)21-14-7-8-20-16-11-3-1-2-4-15(11)22-17(14)16/h1-9H.
What are the key properties of 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine?
4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 329.78 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenoxy)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 70115535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).