4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole

C136H89N39O5S5 — CID 155673307

IUPAC4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole
SMILESCc1nc2ccccc2cc1C1(c2ccon2)C(c2ncco2)(c2nccc3ccccc23)C(c2conn2)(c2cnc3ccccc3n2)C(c2cc3ccccc3[nH]2)(C2(c3cnccn3)N(c3c[nH]nn3)C3=C(c4nnn[nH]4)C(c4cc[nH]n4)(c4ccc[nH]4)C(c4ncc[nH]4)(c4ccco4)C(c4ccsn4)(c4cccs4)C3(c3ccccn3)C(c3ncccn3)(c3nccs3)N2c2cccnn2)C2(c3[nH]cc4ccccc34)N(c3cc4ccccc4o3)N(c3cc4ccccc4s3)N(c3ccc4ccccc4n3)C12c1csnn1
InChIInChI=1S/C136H89N39O5S5/c1-81-91(71-84-27-5-12-35-93(84)153-81)126(102-50-66-178-164-102)131(123-146-63-67-177-123,117-89-32-9-2-25-82(89)48-57-141-117)127(107-79-179-169-158-107,105-77-148-95-37-14-15-38-96(95)155-105)133(104-72-85-28-6-13-36-94(85)154-104,135(118-90-33-10-3-31-88(90)75-149-118)134(126,108-80-184-170-159-108)173(111-47-46-83-26-4-11-34-92(83)156-111)175(115-74-87-30-8-17-40-98(87)185-115)174(135)114-73-86-29-7-16-39-97(86)180-114)136(106-76-137-59-60-140-106)171(113-78-152-166-161-113)119-116(120-162-167-168-163-120)125(99-42-20-53-138-99,100-49-58-151-157-100)130(109-43-22-65-176-109,121-144-61-62-145-121)128(103-51-69-183-165-103,110-44-23-68-181-110)129(119,101-41-18-19-52-139-101)132(124-147-64-70-182-124,122-142-54-24-55-143-122)172(136)112-45-21-56-150-160-112/h2-80,138,149,154H,1H3,(H,144,145)(H,151,157)(H,152,161,166)(H,162,163,167,168)
InChIKeyJCTOJHSUHYNTNZ-UHFFFAOYSA-N
MW2509.81 g/mol
LogP23.96
Rot. Bonds26

About 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole

4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole (PubChem CID 155673307) has the molecular formula C136H89N39O5S5 and a molecular weight of 2509.81 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole
PubChem CID155673307
Molecular FormulaC136H89N39O5S5
Molecular Weight2509.81 g/mol
Exact Mass2507.65
IUPAC Name4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole
SMILESCc1nc2ccccc2cc1C1(c2ccon2)C(c2ncco2)(c2nccc3ccccc23)C(c2conn2)(c2cnc3ccccc3n2)C(c2cc3ccccc3[nH]2)(C2(c3cnccn3)N(c3c[nH]nn3)C3=C(c4nnn[nH]4)C(c4cc[nH]n4)(c4ccc[nH]4)C(c4ncc[nH]4)(c4ccco4)C(c4ccsn4)(c4cccs4)C3(c3ccccn3)C(c3ncccn3)(c3nccs3)N2c2cccnn2)C2(c3[nH]cc4ccccc34)N(c3cc4ccccc4o3)N(c3cc4ccccc4s3)N(c3ccc4ccccc4n3)C12c1csnn1
InChIInChI=1S/C136H89N39O5S5/c1-81-91(71-84-27-5-12-35-93(84)153-81)126(102-50-66-178-164-102)131(123-146-63-67-177-123,117-89-32-9-2-25-82(89)48-57-141-117)127(107-79-179-169-158-107,105-77-148-95-37-14-15-38-96(95)155-105)133(104-72-85-28-6-13-36-94(85)154-104,135(118-90-33-10-3-31-88(90)75-149-118)134(126,108-80-184-170-159-108)173(111-47-46-83-26-4-11-34-92(83)156-111)175(115-74-87-30-8-17-40-98(87)185-115)174(135)114-73-86-29-7-16-39-97(86)180-114)136(106-76-137-59-60-140-106)171(113-78-152-166-161-113)119-116(120-162-167-168-163-120)125(99-42-20-53-138-99,100-49-58-151-157-100)130(109-43-22-65-176-109,121-144-61-62-145-121)128(103-51-69-183-165-103,110-44-23-68-181-110)129(119,101-41-18-19-52-139-101)132(124-147-64-70-182-124,122-142-54-24-55-143-122)172(136)112-45-21-56-150-160-112/h2-80,138,149,154H,1H3,(H,144,145)(H,151,157)(H,152,161,166)(H,162,163,167,168)
InChIKeyJCTOJHSUHYNTNZ-UHFFFAOYSA-N
XLogP23.96
TPSA540.46 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.81
LogP ≤ 523.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole with MolForge

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;5-fluoro-2-methyl-1-benzofuran;5-fluoro-2-methyl-1-benzothiophene;5-fluoro-2-methyl-1H-indole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;6-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;2-methylfuro[2,3-b]pyridine;3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1,5-naphthyridine;2-methyl-1H-pyrrolo[2,3-b]pyridine;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;2-methylthieno[2,3-b]pyridine
CID 157645993
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1-methyl-5-(trifluoromethyl)pyrazole;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrido[4,3-b][1,6]naphthyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine;5-(trifluoromethyl)-1H-pyrazole
CID 157712548
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;5-(1,1-difluoroethyl)-1-methylpyrazole;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;methane;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 157989050
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;5H-imidazo[1,2-b]pyrazole;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1-methyl-5-(trifluoromethyl)pyrazole;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrido[4,3-b][1,6]naphthyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158082249
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;bis(thieno[2,3-c]pyridine);thiophene;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158113572
CID 158592718
CID 158592718
N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;5-fluoro-2-methyl-1-benzofuran;5-fluoro-2-methyl-1-benzothiophene;5-fluoro-2-methyl-1H-indole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;6-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;2-methylfuro[2,3-b]pyridine;3-methyl-2H-indazole;6-methyl-1H-indazole;2-methyl-1H-pyrrolo[2,3-b]pyridine;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;2-methylthieno[2,3-b]pyridine
CID 159667227
CID 159678045
CID 159678045
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
CID 159991720
CID 159991720
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-indazole;5-methyl-4H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine
CID 160409071

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole (CID 155673307) is 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole is Cc1nc2ccccc2cc1C1(c2ccon2)C(c2ncco2)(c2nccc3ccccc23)C(c2conn2)(c2cnc3ccccc3n2)C(c2cc3ccccc3[nH]2)(C2(c3cnccn3)N(c3c[nH]nn3)C3=C(c4nnn[nH]4)C(c4cc[nH]n4)(c4ccc[nH]4)C(c4ncc[nH]4)(c4ccco4)C(c4ccsn4)(c4cccs4)C3(c3ccccn3)C(c3ncccn3)(c3nccs3)N2c2cccnn2)C2(c3[nH]cc4ccccc34)N(c3cc4ccccc4o3)N(c3cc4ccccc4s3)N(c3ccc4ccccc4n3)C12c1csnn1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole?
The InChIKey is JCTOJHSUHYNTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H89N39O5S5/c1-81-91(71-84-27-5-12-35-93(84)153-81)126(102-50-66-178-164-102)131(123-146-63-67-177-123,117-89-32-9-2-25-82(89)48-57-141-117)127(107-79-179-169-158-107,105-77-148-95-37-14-15-38-96(95)155-105)133(104-72-85-28-6-13-36-94(85)154-104,135(118-90-33-10-3-31-88(90)75-149-118)134(126,108-80-184-170-159-108)173(111-47-46-83-26-4-11-34-92(83)156-111)175(115-74-87-30-8-17-40-98(87)185-115)174(135)114-73-86-29-7-16-39-97(86)180-114)136(106-76-137-59-60-140-106)171(113-78-152-166-161-113)119-116(120-162-167-168-163-120)125(99-42-20-53-138-99,100-49-58-151-157-100)130(109-43-22-65-176-109,121-144-61-62-145-121)128(103-51-69-183-165-103,110-44-23-68-181-110)129(119,101-41-18-19-52-139-101)132(124-147-64-70-182-124,122-142-54-24-55-143-122)172(136)112-45-21-56-150-160-112/h2-80,138,149,154H,1H3,(H,144,145)(H,151,157)(H,152,161,166)(H,162,163,167,168).
What are the key properties of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole?
4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole has a molecular weight of 2509.81 g/mol, XLogP of 23.96, 26 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-[6-(furan-2-yl)-6-(1H-imidazol-2-yl)-2-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-4a-pyridin-2-yl-4-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-8-(1H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-5-thiophen-2-yl-1-(1H-triazol-4-yl)quinazolin-2-yl]-4-(1H-indol-2-yl)-3a-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-7-(2-methylquinolin-3-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-1-quinolin-2-yl-5-quinoxalin-2-yl-7a-(thiadiazol-4-yl)benzotriazol-5-yl]oxadiazole is sourced from PubChem (CID 155673307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).