3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole

C37H21N9OS — CID 141208977

IUPAC3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4s3)c(-n3ncc4ccccc43)c3c(-c4nc5ccccc5[nH]4)noc23)nc1
InChIInChI=1S/C37H21N9OS/c1-5-12-26-22(9-1)19-42-46(26)34-30(28-18-21-8-2-6-13-27(21)48-28)29(25-20-38-16-17-39-25)31(36-40-14-7-15-41-36)35-32(34)33(45-47-35)37-43-23-10-3-4-11-24(23)44-37/h1-20H,(H,43,44)
InChIKeyWVOGEPDUKGFNGH-UHFFFAOYSA-N
MW639.70 g/mol
LogP8.51
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole

3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole (PubChem CID 141208977) has the molecular formula C37H21N9OS and a molecular weight of 639.70 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole
PubChem CID141208977
Molecular FormulaC37H21N9OS
Molecular Weight639.70 g/mol
Exact Mass639.16
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4s3)c(-n3ncc4ccccc43)c3c(-c4nc5ccccc5[nH]4)noc23)nc1
InChIInChI=1S/C37H21N9OS/c1-5-12-26-22(9-1)19-42-46(26)34-30(28-18-21-8-2-6-13-27(21)48-28)29(25-20-38-16-17-39-25)31(36-40-14-7-15-41-36)35-32(34)33(45-47-35)37-43-23-10-3-4-11-24(23)44-37/h1-20H,(H,43,44)
InChIKeyWVOGEPDUKGFNGH-UHFFFAOYSA-N
XLogP8.51
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole with MolForge

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Related Compounds

7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole
CID 141113494
4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-7-pyrazin-2-yl-6-pyridazin-3-yl-1-pyrimidin-2-ylindazole
CID 141214726
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
6-tert-butyl-1H-benzimidazole;6-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butyl-1,6-naphthyridine;2-tert-butyl-1,7-naphthyridine;3-tert-butyl-1,6-naphthyridine;3-tert-butyl-1,7-naphthyridine;3-tert-butyl-2,6-naphthyridine;3-tert-butyl-2,7-naphthyridine;6-tert-butyl-1,7-naphthyridine;7-tert-butyl-1,6-naphthyridine;2-tert-butylquinazoline;6-tert-butylquinazoline;7-tert-butylquinazoline
CID 158704959
3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
CID 158743592
1-methyl-10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-c]pyrazole;3-methyl-5-(2-propan-2-yl-1H-imidazol-5-yl)-10-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]imidazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]oxazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]thiazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,3]thiazole;2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
CID 160291951

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole (CID 141208977) is 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole is c1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4s3)c(-n3ncc4ccccc43)c3c(-c4nc5ccccc5[nH]4)noc23)nc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole?
The InChIKey is WVOGEPDUKGFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N9OS/c1-5-12-26-22(9-1)19-42-46(26)34-30(28-18-21-8-2-6-13-27(21)48-28)29(25-20-38-16-17-39-25)31(36-40-14-7-15-41-36)35-32(34)33(45-47-35)37-43-23-10-3-4-11-24(23)44-37/h1-20H,(H,43,44).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole?
3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole has a molecular weight of 639.70 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-1,2-benzoxazole is sourced from PubChem (CID 141208977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).