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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Related Compounds

(Isoquinolin-5-ylmethyl)methyl{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amine
CID 16191249
2-(Isoquinolin-5-yl)-N-(2-(oxazol-2-yl)thiophen-3-yl)acetamide
CID 46868931
3-fluoro-N-[5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 11494628
2-(2,6-Difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164813
3,5-difluoro-N-[5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 58703382
N-(2,6-difluorophenyl)-13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 68404441
5-[2-(Oxan-4-yl)thieno[3,2-c]isoquinolin-8-yl]-1,3-oxazole
CID 168926632
(+/-)-Dimethyl 3-benzoyl-2-(isoquinolin-1-yl)-2,3-dihydrobenzo [4,5]thieno[3,2-f][1,3]oxazepine-4,5-dicarboxylate
CID 171383788
(+/-)-Dimethyl 3-benzoyl-2-(isoquinolin-1-yl)-6,9-dimethyl-2,3-dihydrobenzo[4,5]thieno [3,2-f][1,3]oxazepine-4,5-dicarboxylate
CID 171383795
3-methyl-N-[5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 11610479
3-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)thiophen-3-yl]phenyl]pyridine-4-carboxamide
CID 24875684
3-methyl-N-[4-[3-methyl-5-(1,3-oxazol-2-yl)thiophen-2-yl]phenyl]pyridine-4-carboxamide
CID 24876549

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).