2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole

C40H24N8OS — CID 141050962

IUPAC2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
SMILESc1ccc(-c2c(-c3ncccn3)c(-c3cnccn3)c3c(-c4cc5ccccc5[nH]4)c(-c4cc5ccccc5o4)sc3c2-c2ncc[nH]2)nc1
InChIInChI=1S/C40H24N8OS/c1-3-10-25-23(8-1)20-27(48-25)33-34-32(28-22-41-16-17-43-28)35(39-44-14-7-15-45-39)31(26-11-5-6-13-42-26)36(40-46-18-19-47-40)38(34)50-37(33)30-21-24-9-2-4-12-29(24)49-30/h1-22,48H,(H,46,47)
InChIKeySUQJBKVHTBHWRK-UHFFFAOYSA-N
MW664.75 g/mol
LogP9.83
Rot. Bonds6

About 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole

2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole (PubChem CID 141050962) has the molecular formula C40H24N8OS and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
PubChem CID141050962
Molecular FormulaC40H24N8OS
Molecular Weight664.75 g/mol
Exact Mass664.18
IUPAC Name2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
SMILESc1ccc(-c2c(-c3ncccn3)c(-c3cnccn3)c3c(-c4cc5ccccc5[nH]4)c(-c4cc5ccccc5o4)sc3c2-c2ncc[nH]2)nc1
InChIInChI=1S/C40H24N8OS/c1-3-10-25-23(8-1)20-27(48-25)33-34-32(28-22-41-16-17-43-28)35(39-44-14-7-15-45-39)31(26-11-5-6-13-42-26)36(40-46-18-19-47-40)38(34)50-37(33)30-21-24-9-2-4-12-29(24)49-30/h1-22,48H,(H,46,47)
InChIKeySUQJBKVHTBHWRK-UHFFFAOYSA-N
XLogP9.83
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole 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
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
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 57958245
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
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
8-[2-Methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 90305841
11-(6-Dibenzofuran-2-yl-9-phenylcarbazol-3-yl)-12-(4-dibenzothiophen-2-ylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 117862573
9-[8-[4,6-Di(propan-2-yl)-8-[3-(3-pyrazin-2-ylphenyl)-6-pyridin-2-ylcarbazol-9-yl]dibenzothiophen-2-yl]-4,6-di(propan-2-yl)dibenzofuran-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 118055425
9-[3-[8-[6-Dibenzofuran-4-yl-2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]dibenzofuran-2-yl]phenyl]-6-(2-pyridin-2-ylphenyl)pyrido[2,3-b]indole
CID 118243192
1-[8-[4,6-di(propan-2-yl)-8-[3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]-4,6-di(propan-2-yl)dibenzofuran-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)-9H-carbazole
CID 118245946
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118446292

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole (CID 141050962) is 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole is c1ccc(-c2c(-c3ncccn3)c(-c3cnccn3)c3c(-c4cc5ccccc5[nH]4)c(-c4cc5ccccc5o4)sc3c2-c2ncc[nH]2)nc1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole?
The InChIKey is SUQJBKVHTBHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N8OS/c1-3-10-25-23(8-1)20-27(48-25)33-34-32(28-22-41-16-17-43-28)35(39-44-14-7-15-45-39)31(26-11-5-6-13-42-26)36(40-46-18-19-47-40)38(34)50-37(33)30-21-24-9-2-4-12-29(24)49-30/h1-22,48H,(H,46,47).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole?
2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole has a molecular weight of 664.75 g/mol, XLogP of 9.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole is sourced from PubChem (CID 141050962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).