2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole

C26H16N2OS — CID 146648653

IUPAC2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole
SMILESc1ccc2sc(-c3cc4ccc(-c5ccc(-c6ncco6)cc5)cc4cn3)cc2c1
InChIInChI=1S/C26H16N2OS/c1-2-4-24-21(3-1)15-25(30-24)23-14-20-10-9-19(13-22(20)16-28-23)17-5-7-18(8-6-17)26-27-11-12-29-26/h1-16H
InChIKeyZBWLGEINXORHRX-UHFFFAOYSA-N
MW404.49 g/mol
LogP7.44
Rot. Bonds3

About 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole

2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole (PubChem CID 146648653) has the molecular formula C26H16N2OS and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole
PubChem CID146648653
Molecular FormulaC26H16N2OS
Molecular Weight404.49 g/mol
Exact Mass404.10
IUPAC Name2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole
SMILESc1ccc2sc(-c3cc4ccc(-c5ccc(-c6ncco6)cc5)cc4cn3)cc2c1
InChIInChI=1S/C26H16N2OS/c1-2-4-24-21(3-1)15-25(30-24)23-14-20-10-9-19(13-22(20)16-28-23)17-5-7-18(8-6-17)26-27-11-12-29-26/h1-16H
InChIKeyZBWLGEINXORHRX-UHFFFAOYSA-N
XLogP7.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole (CID 146648653) is 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole is c1ccc2sc(-c3cc4ccc(-c5ccc(-c6ncco6)cc5)cc4cn3)cc2c1.
What is the InChIKey of 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole?
The InChIKey is ZBWLGEINXORHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2OS/c1-2-4-24-21(3-1)15-25(30-24)23-14-20-10-9-19(13-22(20)16-28-23)17-5-7-18(8-6-17)26-27-11-12-29-26/h1-16H.
What are the key properties of 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole?
2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole has a molecular weight of 404.49 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 146648653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).