8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine

C33H22FN3OS — CID 176644075

IUPAC8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(C)c3c2sc2nc(F)ccc23)nc2ccccc21
InChIInChI=1S/C33H22FN3OS/c1-17-12-13-22(31-28(17)21-14-15-27(34)36-33(21)39-31)32-35-24-9-5-6-10-25(24)37(32)29-18(2)16-23-20-8-4-7-11-26(20)38-30(23)19(29)3/h4-16H,1-3H3
InChIKeyMEKQCNPXMBNQIN-UHFFFAOYSA-N
MW527.62 g/mol
LogP9.42
Rot. Bonds2

About 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine

8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176644075) has the molecular formula C33H22FN3OS and a molecular weight of 527.62 g/mol. Its IUPAC name is 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID176644075
Molecular FormulaC33H22FN3OS
Molecular Weight527.62 g/mol
Exact Mass527.15
IUPAC Name8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(C)c3c2sc2nc(F)ccc23)nc2ccccc21
InChIInChI=1S/C33H22FN3OS/c1-17-12-13-22(31-28(17)21-14-15-27(34)36-33(21)39-31)32-35-24-9-5-6-10-25(24)37(32)29-18(2)16-23-20-8-4-7-11-26(20)38-30(23)19(29)3/h4-16H,1-3H3
InChIKeyMEKQCNPXMBNQIN-UHFFFAOYSA-N
XLogP9.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[9-(3,5-difluorophenyl)dibenzofuran-4-yl]-1-(2,4,6-trimethylphenyl)benzimidazole
CID 156657519
8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756373
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
5-methyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156669036
2-dibenzofuran-4-yl-1-(3-methylnaphthalen-2-yl)benzimidazole
CID 167339079
2-(1-fluorodibenzofuran-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659191
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-(4-dibenzofuran-4-yl-2,5-dimethylphenyl)-1-phenylbenzimidazole
CID 58309657
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (CID 176644075) is 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(C)c3c2sc2nc(F)ccc23)nc2ccccc21.
What is the InChIKey of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is MEKQCNPXMBNQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN3OS/c1-17-12-13-22(31-28(17)21-14-15-27(34)36-33(21)39-31)32-35-24-9-5-6-10-25(24)37(32)29-18(2)16-23-20-8-4-7-11-26(20)38-30(23)19(29)3/h4-16H,1-3H3.
What are the key properties of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 527.62 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176644075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).