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

C32H20FN3OS — CID 176756392

IUPAC8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2cccc3c2sc2nc(F)ccc23)nc2ccccc21
InChIInChI=1S/C32H20FN3OS/c1-17-16-23-19-8-3-6-13-26(19)37-29(23)18(2)28(17)36-25-12-5-4-11-24(25)34-31(36)22-10-7-9-20-21-14-15-27(33)35-32(21)38-30(20)22/h3-16H,1-2H3
InChIKeyXQRUTXPEJZFCLU-UHFFFAOYSA-N
MW513.60 g/mol
LogP9.11
Rot. Bonds2

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

8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176756392) has the molecular formula C32H20FN3OS and a molecular weight of 513.60 g/mol. Its IUPAC name is 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
PubChem CID176756392
Molecular FormulaC32H20FN3OS
Molecular Weight513.60 g/mol
Exact Mass513.13
IUPAC Name8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2cccc3c2sc2nc(F)ccc23)nc2ccccc21
InChIInChI=1S/C32H20FN3OS/c1-17-16-23-19-8-3-6-13-26(19)37-29(23)18(2)28(17)36-25-12-5-4-11-24(25)34-31(36)22-10-7-9-20-21-14-15-27(33)35-32(21)38-30(20)22/h3-16H,1-2H3
InChIKeyXQRUTXPEJZFCLU-UHFFFAOYSA-N
XLogP9.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 59.11
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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Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (CID 176756392) is 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine is Cc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2cccc3c2sc2nc(F)ccc23)nc2ccccc21.
What is the InChIKey of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is XQRUTXPEJZFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN3OS/c1-17-16-23-19-8-3-6-13-26(19)37-29(23)18(2)28(17)36-25-12-5-4-11-24(25)34-31(36)22-10-7-9-20-21-14-15-27(33)35-32(21)38-30(20)22/h3-16H,1-2H3.
What are the key properties of 8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 513.60 g/mol, XLogP of 9.11, 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-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176756392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).