3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline

C41H23N9OS — CID 141339712

IUPAC3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline
SMILESc1ccc2nnc(-c3c(-c4ncc5[nH]cnc5n4)cc(-c4cccc5[nH]nnc45)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C41H23N9OS/c1-4-12-28-22(8-1)16-30(47-46-28)36-27(40-42-20-31-41(45-40)44-21-43-31)19-26(25-11-7-13-29-39(25)49-50-48-29)37(35-18-24-10-3-6-15-34(24)52-35)38(36)33-17-23-9-2-5-14-32(23)51-33/h1-21H,(H,48,49,50)(H,42,43,44,45)
InChIKeyVXXAOVFBZABWIL-UHFFFAOYSA-N
MW689.76 g/mol
LogP9.86
Rot. Bonds5

About 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline

3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline (PubChem CID 141339712) has the molecular formula C41H23N9OS and a molecular weight of 689.76 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline
PubChem CID141339712
Molecular FormulaC41H23N9OS
Molecular Weight689.76 g/mol
Exact Mass689.17
IUPAC Name3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline
SMILESc1ccc2nnc(-c3c(-c4ncc5[nH]cnc5n4)cc(-c4cccc5[nH]nnc45)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C41H23N9OS/c1-4-12-28-22(8-1)16-30(47-46-28)36-27(40-42-20-31-41(45-40)44-21-43-31)19-26(25-11-7-13-29-39(25)49-50-48-29)37(35-18-24-10-3-6-15-34(24)52-35)38(36)33-17-23-9-2-5-14-32(23)51-33/h1-21H,(H,48,49,50)(H,42,43,44,45)
InChIKeyVXXAOVFBZABWIL-UHFFFAOYSA-N
XLogP9.86
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
8-(6-Dibenzofuran-3-yl-8-dibenzothiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 134453036
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
CID 136937908
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
CID 136943163
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
CID 137041154
4-Dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484205
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
CID 140985955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline (CID 141339712) is 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline is c1ccc2nnc(-c3c(-c4ncc5[nH]cnc5n4)cc(-c4cccc5[nH]nnc45)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline?
The InChIKey is VXXAOVFBZABWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N9OS/c1-4-12-28-22(8-1)16-30(47-46-28)36-27(40-42-20-31-41(45-40)44-21-43-31)19-26(25-11-7-13-29-39(25)49-50-48-29)37(35-18-24-10-3-6-15-34(24)52-35)38(36)33-17-23-9-2-5-14-32(23)51-33/h1-21H,(H,48,49,50)(H,42,43,44,45).
What are the key properties of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline?
3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline has a molecular weight of 689.76 g/mol, XLogP of 9.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-6-(7H-purin-2-yl)phenyl]cinnoline is sourced from PubChem (CID 141339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).