2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole

C38H23N9OS2 — CID 140979667

IUPAC2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
SMILESc1coc(C2(c3nc4ccccc4s3)N=c3nc(-c4nc5ccccc5[nH]4)[nH]c3=C(n3ncc4ccccc43)N2c2cc3ccccc3s2)c1
InChIInChI=1S/C38H23N9OS2/c1-6-15-27-23(11-1)21-39-47(27)36-32-33(44-35(43-32)34-40-24-12-3-4-13-25(24)41-34)45-38(30-18-9-19-48-30,37-42-26-14-5-8-17-29(26)50-37)46(36)31-20-22-10-2-7-16-28(22)49-31/h1-21H,(H,40,41)(H,43,44,45)
InChIKeyJLRJQBGLFNGLJF-UHFFFAOYSA-N
MW685.80 g/mol
LogP7.38
Rot. Bonds5

About 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole

2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole (PubChem CID 140979667) has the molecular formula C38H23N9OS2 and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
PubChem CID140979667
Molecular FormulaC38H23N9OS2
Molecular Weight685.80 g/mol
Exact Mass685.15
IUPAC Name2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
SMILESc1coc(C2(c3nc4ccccc4s3)N=c3nc(-c4nc5ccccc5[nH]4)[nH]c3=C(n3ncc4ccccc43)N2c2cc3ccccc3s2)c1
InChIInChI=1S/C38H23N9OS2/c1-6-15-27-23(11-1)21-39-47(27)36-32-33(44-35(43-32)34-40-24-12-3-4-13-25(24)41-34)45-38(30-18-9-19-48-30,37-42-26-14-5-8-17-29(26)50-37)46(36)31-20-22-10-2-7-16-28(22)49-31/h1-21H,(H,40,41)(H,43,44,45)
InChIKeyJLRJQBGLFNGLJF-UHFFFAOYSA-N
XLogP7.38
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole 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

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
2-[2-(furan-2-yl)-1-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-5-pyrrolidin-1-yl-3-thiophen-2-yl-2H-pyridin-4-yl]-1,3-thiazole
CID 91088625
2-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(2H-tetrazol-5-yl)piperidin-3-yl]-1H-benzimidazole
CID 140983722
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-1,3-benzothiazole
CID 141018503
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-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole
CID 141050969
2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine
CID 141080139
2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
CID 141184149
6-(2-benzofuran-1-yl)-1-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-8-(1H-pyrazol-5-yl)-2-thiophen-2-yl-7H-purine
CID 141185380
2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole
CID 141198665
2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole
CID 141260624
2-[6-(1H-benzimidazol-2-yl)-3-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)thieno[3,2-b]pyridin-2-yl]furo[3,2-b]pyridine
CID 141286191

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole (CID 140979667) is 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole is c1coc(C2(c3nc4ccccc4s3)N=c3nc(-c4nc5ccccc5[nH]4)[nH]c3=C(n3ncc4ccccc43)N2c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole?
The InChIKey is JLRJQBGLFNGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N9OS2/c1-6-15-27-23(11-1)21-39-47(27)36-32-33(44-35(43-32)34-40-24-12-3-4-13-25(24)41-34)45-38(30-18-9-19-48-30,37-42-26-14-5-8-17-29(26)50-37)46(36)31-20-22-10-2-7-16-28(22)49-31/h1-21H,(H,40,41)(H,43,44,45).
What are the key properties of 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole?
2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole has a molecular weight of 685.80 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 140979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).