5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole

C37H23N7OS2 — CID 141060178

IUPAC5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole
SMILESc1ccc2nc(C3=NC(c4cn[nH]n4)=C(c4nc5ccccc5[nH]4)S3(c3cc4ccccc4o3)c3cc4ccccc4s3)ccc2c1
InChIInChI=1S/C37H23N7OS2/c1-4-12-25-22(9-1)17-18-28(39-25)37-42-34(29-21-38-44-43-29)35(36-40-26-13-5-6-14-27(26)41-36)47(37,32-19-23-10-2-7-15-30(23)45-32)33-20-24-11-3-8-16-31(24)46-33/h1-21H,(H,40,41)(H,38,43,44)
InChIKeyKFCYWRRHAVYKIX-UHFFFAOYSA-N
MW645.77 g/mol
LogP9.40
Rot. Bonds5

About 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole

5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole (PubChem CID 141060178) has the molecular formula C37H23N7OS2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole
PubChem CID141060178
Molecular FormulaC37H23N7OS2
Molecular Weight645.77 g/mol
Exact Mass645.14
IUPAC Name5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole
SMILESc1ccc2nc(C3=NC(c4cn[nH]n4)=C(c4nc5ccccc5[nH]4)S3(c3cc4ccccc4o3)c3cc4ccccc4s3)ccc2c1
InChIInChI=1S/C37H23N7OS2/c1-4-12-25-22(9-1)17-18-28(39-25)37-42-34(29-21-38-44-43-29)35(36-40-26-13-5-6-14-27(26)41-36)47(37,32-19-23-10-2-7-15-30(23)45-32)33-20-24-11-3-8-16-31(24)46-33/h1-21H,(H,40,41)(H,38,43,44)
InChIKeyKFCYWRRHAVYKIX-UHFFFAOYSA-N
XLogP9.40
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole with MolForge

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Related Compounds

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244343
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
2-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(2H-tetrazol-5-yl)piperidin-3-yl]-1H-benzimidazole
CID 140983722
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
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
CID 141050990
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991
2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
CID 141089332
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(2,3-dihydroindol-1-yl)-2-(1H-indol-2-yl)-4-(1,2,4-triazin-3-yl)-3H-indole
CID 141145258

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole (CID 141060178) is 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole is c1ccc2nc(C3=NC(c4cn[nH]n4)=C(c4nc5ccccc5[nH]4)S3(c3cc4ccccc4o3)c3cc4ccccc4s3)ccc2c1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole?
The InChIKey is KFCYWRRHAVYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N7OS2/c1-4-12-25-22(9-1)17-18-28(39-25)37-42-34(29-21-38-44-43-29)35(36-40-26-13-5-6-14-27(26)41-36)47(37,32-19-23-10-2-7-15-30(23)45-32)33-20-24-11-3-8-16-31(24)46-33/h1-21H,(H,40,41)(H,38,43,44).
What are the key properties of 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole?
5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole has a molecular weight of 645.77 g/mol, XLogP of 9.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 141060178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).