2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole

C39H22N8O2S — CID 141059167

IUPAC2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
SMILESc1coc(-n2nnc3c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c(-n4ncc5ccccc54)c(-c4cc5ccccc5s4)c32)c1
InChIInChI=1S/C39H22N8O2S/c1-6-15-27-23(11-1)21-40-46(27)36-32(30-20-22-10-2-8-17-29(22)50-30)37-35(44-45-47(37)31-18-9-19-48-31)33(39-43-26-14-5-7-16-28(26)49-39)34(36)38-41-24-12-3-4-13-25(24)42-38/h1-21H,(H,41,42)
InChIKeyDDDCXHHEMGSDMQ-UHFFFAOYSA-N
MW666.73 g/mol
LogP9.59
Rot. Bonds5

About 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole (PubChem CID 141059167) has the molecular formula C39H22N8O2S and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
PubChem CID141059167
Molecular FormulaC39H22N8O2S
Molecular Weight666.73 g/mol
Exact Mass666.16
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
SMILESc1coc(-n2nnc3c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c(-n4ncc5ccccc54)c(-c4cc5ccccc5s4)c32)c1
InChIInChI=1S/C39H22N8O2S/c1-6-15-27-23(11-1)21-40-46(27)36-32(30-20-22-10-2-8-17-29(22)50-30)37-35(44-45-47(37)31-18-9-19-48-31)33(39-43-26-14-5-7-16-28(26)49-39)34(36)38-41-24-12-3-4-13-25(24)42-38/h1-21H,(H,41,42)
InChIKeyDDDCXHHEMGSDMQ-UHFFFAOYSA-N
XLogP9.59
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
CID 140978005
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(triazin-4-yl)-1,3-benzoxazole
CID 141085177
2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
CID 141091614
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
CID 141209815
2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole
CID 141220904
3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole
CID 141267580
2-[6-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-7-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141279408

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole (CID 141059167) is 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole is c1coc(-n2nnc3c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c(-n4ncc5ccccc54)c(-c4cc5ccccc5s4)c32)c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole?
The InChIKey is DDDCXHHEMGSDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8O2S/c1-6-15-27-23(11-1)21-40-46(27)36-32(30-20-22-10-2-8-17-29(22)50-30)37-35(44-45-47(37)31-18-9-19-48-31)33(39-43-26-14-5-7-16-28(26)49-39)34(36)38-41-24-12-3-4-13-25(24)42-38/h1-21H,(H,41,42).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole has a molecular weight of 666.73 g/mol, XLogP of 9.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141059167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).