3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine

C18H11ClFN3S — CID 67521211

IUPAC3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine
SMILESNc1ncc(-c2ccsc2)cc1-c1cc2c(Cl)ccc(F)c2cn1
InChIInChI=1S/C18H11ClFN3S/c19-15-1-2-16(20)14-8-22-17(6-12(14)15)13-5-11(7-23-18(13)21)10-3-4-24-9-10/h1-9H,(H2,21,23)
InChIKeyQLWNBIWTEXAVJX-UHFFFAOYSA-N
MW355.83 g/mol
LogP5.40
Rot. Bonds2

About 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine (PubChem CID 67521211) has the molecular formula C18H11ClFN3S and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine.

Molecular Properties

Compound Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine
PubChem CID67521211
Molecular FormulaC18H11ClFN3S
Molecular Weight355.83 g/mol
Exact Mass355.03
IUPAC Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine
SMILESNc1ncc(-c2ccsc2)cc1-c1cc2c(Cl)ccc(F)c2cn1
InChIInChI=1S/C18H11ClFN3S/c19-15-1-2-16(20)14-8-22-17(6-12(14)15)13-5-11(7-23-18(13)21)10-3-4-24-9-10/h1-9H,(H2,21,23)
InChIKeyQLWNBIWTEXAVJX-UHFFFAOYSA-N
XLogP5.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine?
The IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine (CID 67521211) is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine.
What is the SMILES notation for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine?
The canonical SMILES for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine is Nc1ncc(-c2ccsc2)cc1-c1cc2c(Cl)ccc(F)c2cn1.
What is the InChIKey of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine?
The InChIKey is QLWNBIWTEXAVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3S/c19-15-1-2-16(20)14-8-22-17(6-12(14)15)13-5-11(7-23-18(13)21)10-3-4-24-9-10/h1-9H,(H2,21,23).
What are the key properties of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine?
3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine has a molecular weight of 355.83 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 67521211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).