7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole

C39H23N7OS — CID 141050966

IUPAC7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4o3)c3[nH]c(-c4cc5ccccc5s4)nc23)nc1
InChIInChI=1S/C39H23N7OS/c1-4-11-25-22(8-1)18-26(44-25)32-33(27-21-40-16-17-41-27)35(39-42-14-7-15-43-39)37-36(34(32)29-19-23-9-2-5-12-28(23)47-29)45-38(46-37)31-20-24-10-3-6-13-30(24)48-31/h1-21,44H,(H,45,46)
InChIKeyDQJPVXGQQVYAOZ-UHFFFAOYSA-N
MW637.73 g/mol
LogP9.92
Rot. Bonds5

About 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole

7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole (PubChem CID 141050966) has the molecular formula C39H23N7OS and a molecular weight of 637.73 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
PubChem CID141050966
Molecular FormulaC39H23N7OS
Molecular Weight637.73 g/mol
Exact Mass637.17
IUPAC Name7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4o3)c3[nH]c(-c4cc5ccccc5s4)nc23)nc1
InChIInChI=1S/C39H23N7OS/c1-4-11-25-22(8-1)18-26(44-25)32-33(27-21-40-16-17-41-27)35(39-42-14-7-15-43-39)37-36(34(32)29-19-23-9-2-5-12-28(23)47-29)45-38(46-37)31-20-24-10-3-6-13-30(24)48-31/h1-21,44H,(H,45,46)
InChIKeyDQJPVXGQQVYAOZ-UHFFFAOYSA-N
XLogP9.92
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
9-[1-Carbazol-9-yl-3-[5-(4-ethynylphenyl)pyrimidin-2-yl]-4-phenyldibenzofuran-2-yl]carbazole;9-[3,4,6,7,8,9-hexakis-phenyl-2-[8-(trifluoromethyl)-1,5-naphthyridin-4-yl]dibenzothiophen-1-yl]carbazole
CID 159483782
N-[3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 159780650
6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole
CID 176642424
9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
CID 176643067
2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole
CID 176643384
8-[1-(2,4-Dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-(5-fluoro-2-pyridinyl)-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 176643933
6-(1-benzofuran-2-yl)-2-(thiophen-2-ylmethyl)-1H-imidazo[4,5-b]pyridine
CID 23026114
2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
N-[[2-(3H-benzimidazol-5-yl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide
CID 57414589
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole?
The IUPAC name of 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole (CID 141050966) is 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole?
The canonical SMILES for 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole is c1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4o3)c3[nH]c(-c4cc5ccccc5s4)nc23)nc1.
What is the InChIKey of 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole?
The InChIKey is DQJPVXGQQVYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N7OS/c1-4-11-25-22(8-1)18-26(44-25)32-33(27-21-40-16-17-41-27)35(39-42-14-7-15-43-39)37-36(34(32)29-19-23-9-2-5-12-28(23)47-29)45-38(46-37)31-20-24-10-3-6-13-30(24)48-31/h1-21,44H,(H,45,46).
What are the key properties of 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole?
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole has a molecular weight of 637.73 g/mol, XLogP of 9.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 141050966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).