2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole

C46H31N7O3S2 — CID 141442674

IUPAC2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole
SMILESc1ccc(N2c3c(-c4cc5ccccc5s4)c(-c4cccs4)c(-c4cc[nH]n4)c(-c4ccon4)c3N(c3ncco3)C2(c2ccco2)C2NCc3ccccc32)cc1
InChIInChI=1S/C46H31N7O3S2/c1-2-12-30(13-3-1)52-43-41(36-26-28-10-5-7-15-34(28)58-36)40(35-16-9-25-57-35)38(32-18-20-49-50-32)39(33-19-23-56-51-33)42(43)53(45-47-21-24-55-45)46(52,37-17-8-22-54-37)44-31-14-6-4-11-29(31)27-48-44/h1-26,44,48H,27H2,(H,49,50)
InChIKeyAPOMKCILVYPTRI-UHFFFAOYSA-N
MW793.93 g/mol
LogP11.91
Rot. Bonds8

About 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole

2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole (PubChem CID 141442674) has the molecular formula C46H31N7O3S2 and a molecular weight of 793.93 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole
PubChem CID141442674
Molecular FormulaC46H31N7O3S2
Molecular Weight793.93 g/mol
Exact Mass793.19
IUPAC Name2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole
SMILESc1ccc(N2c3c(-c4cc5ccccc5s4)c(-c4cccs4)c(-c4cc[nH]n4)c(-c4ccon4)c3N(c3ncco3)C2(c2ccco2)C2NCc3ccccc32)cc1
InChIInChI=1S/C46H31N7O3S2/c1-2-12-30(13-3-1)52-43-41(36-26-28-10-5-7-15-34(28)58-36)40(35-16-9-25-57-35)38(32-18-20-49-50-32)39(33-19-23-56-51-33)42(43)53(45-47-21-24-55-45)46(52,37-17-8-22-54-37)44-31-14-6-4-11-29(31)27-48-44/h1-26,44,48H,27H2,(H,49,50)
InChIKeyAPOMKCILVYPTRI-UHFFFAOYSA-N
XLogP11.91
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole with MolForge

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Related Compounds

2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
3-[3-(1H-indol-2-yl)-1-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-(1H-triazol-4-yl)indazol-7-yl]-1,2-benzoxazole
CID 140976008
2-[7-(furan-2-yl)-1-(1H-indol-2-yl)-3-(1,2-oxazol-3-yl)-5-pyrazin-2-yl-3-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-yl-1-thiophen-2-ylisoindol-2-yl]-1,3-oxazole
CID 141049907
2-[6-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-inden-1-yl)-1-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-5-thiophen-2-yl-9H-carbazol-2-yl]-1,3-oxazole
CID 141155828
5-(furan-2-yl)-7-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-4-thiophen-2-yl-3-(triazin-4-yl)-1H-2,1,3-benzoxadiazole
CID 141205219
4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole
CID 141279806
2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole
CID 141343405
2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141358980
2-[4-(furan-2-yl)-2-(1H-imidazol-2-yl)-5-(1H-indol-2-yl)-2-(4-naphthalen-1-yl-5-phenyl-1H-pyrazol-3-yl)-6-(1,2-oxazol-3-yl)-3-phenylsulfanyl-6-(1H-pyrrol-2-yl)-3-(1H-tetrazol-5-yl)-5-(1,3-thiazol-2-yl)-4-(1H-triazol-4-yl)piperidin-1-yl]-1,3-oxazole
CID 141454607
2-[2-[4-acridin-1-yl-5-(9H-carbazol-1-yl)-6-cinnolin-3-ylpyrimidin-2-yl]-8a-(1H-benzimidazol-2-yl)-1-[3-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-1-(furan-2-yl)-3-(1H-indol-2-yl)-4-(1H-pyrazol-3-yl)-5-quinoxalin-2-yl-5-thiophen-2-ylpyrrolidin-2-yl]-5-(2,3-dihydro-1H-isoindol-1-yl)-4a-(1H-imidazo[4,5-b]pyridin-2-yl)-7-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-5-(oxadiazol-4-yl)-4-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-3-pyrazin-2-yl-3-pyridazin-3-yl-2-pyridin-2-yl-7-quinolin-2-ylquinolin-8-yl]-1,3-benzoxazole
CID 141734411
3-tert-butylimidazo[1,2-a]pyridine;ethane;methane;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;3-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole
CID 157085230
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole (CID 141442674) is 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole is c1ccc(N2c3c(-c4cc5ccccc5s4)c(-c4cccs4)c(-c4cc[nH]n4)c(-c4ccon4)c3N(c3ncco3)C2(c2ccco2)C2NCc3ccccc32)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole?
The InChIKey is APOMKCILVYPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N7O3S2/c1-2-12-30(13-3-1)52-43-41(36-26-28-10-5-7-15-34(28)58-36)40(35-16-9-25-57-35)38(32-18-20-49-50-32)39(33-19-23-56-51-33)42(43)53(45-47-21-24-55-45)46(52,37-17-8-22-54-37)44-31-14-6-4-11-29(31)27-48-44/h1-26,44,48H,27H2,(H,49,50).
What are the key properties of 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole?
2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole has a molecular weight of 793.93 g/mol, XLogP of 11.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole is sourced from PubChem (CID 141442674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).