1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline

C46H26N4O2S — CID 141080144

IUPAC1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5o4)c(-c4cnccn4)cc4c(-c5cc6ccccc6s5)oc(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C46H26N4O2S/c1-5-13-31-27(9-1)19-20-49-44(31)46-42-33(45(52-46)40-24-30-12-4-8-16-39(30)53-40)25-32(36-26-47-21-22-48-36)41(38-23-29-11-3-7-15-37(29)51-38)43(42)35-18-17-28-10-2-6-14-34(28)50-35/h1-26H
InChIKeyYAIZVDSIEBXPCZ-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

About 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline

1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline (PubChem CID 141080144) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline
PubChem CID141080144
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5o4)c(-c4cnccn4)cc4c(-c5cc6ccccc6s5)oc(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C46H26N4O2S/c1-5-13-31-27(9-1)19-20-49-44(31)46-42-33(45(52-46)40-24-30-12-4-8-16-39(30)53-40)25-32(36-26-47-21-22-48-36)41(38-23-29-11-3-7-15-37(29)51-38)43(42)35-18-17-28-10-2-6-14-34(28)50-35/h1-26H
InChIKeyYAIZVDSIEBXPCZ-UHFFFAOYSA-N
XLogP12.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline with MolForge

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Related Compounds

2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline
CID 141152611
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991
4-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-pyrazin-2-yl-5-(triazin-4-yl)-1H-indole
CID 141116198
1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline
CID 144554024
1-(1-benzofuran-2-yl)-3-pyridin-3-ylbenzo[f]quinoline
CID 15271377
2-[3-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)quinolin-2-yl]-1,3-benzothiazole
CID 141050959
1-(1-benzofuran-2-yl)-3-phenylbenzo[f]quinoline
CID 15271371
8-dibenzofuran-4-yl-2-phenylbenzo[e][1,3]benzoxazole;8-dibenzothiophen-4-yl-2-phenylbenzo[e][1,3]benzoxazole;8-isoquinolin-1-yl-2-phenylbenzo[e][1,3]benzoxazole;2-phenyl-8-quinolin-2-ylbenzo[e][1,3]benzoxazole
CID 160862639
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-7-(1H-indol-2-yl)-1,3-benzothiazole
CID 141189608
2-[1-(1-benzofuran-2-yl)-3-(1H-indol-2-yl)-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yldibenzofuran-2-yl]quinoline
CID 141179419
4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
CID 59390459
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-4-(2-naphthalen-2-yl-1,3-benzoxazol-6-yl)aniline
CID 170716754

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline?
The IUPAC name of 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline (CID 141080144) is 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline.
What is the SMILES notation for 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline?
The canonical SMILES for 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline is c1ccc2nc(-c3c(-c4cc5ccccc5o4)c(-c4cnccn4)cc4c(-c5cc6ccccc6s5)oc(-c5nccc6ccccc56)c34)ccc2c1.
What is the InChIKey of 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline?
The InChIKey is YAIZVDSIEBXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-5-13-31-27(9-1)19-20-49-44(31)46-42-33(45(52-46)40-24-30-12-4-8-16-39(30)53-40)25-32(36-26-47-21-22-48-36)41(38-23-29-11-3-7-15-37(29)51-38)43(42)35-18-17-28-10-2-6-14-34(28)50-35/h1-26H.
What are the key properties of 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline?
1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline has a molecular weight of 698.81 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline is sourced from PubChem (CID 141080144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).