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

C31H18FN3OS — CID 156671031

IUPAC8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3ccccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12
InChIInChI=1S/C31H18FN3OS/c1-17-13-14-21(29-27(17)20-15-16-26(32)34-31(20)37-29)30-33-22-9-3-4-10-23(22)35(30)24-11-6-8-19-18-7-2-5-12-25(18)36-28(19)24/h2-16H,1H3
InChIKeyAVJGMSCLLIOCJT-UHFFFAOYSA-N
MW499.57 g/mol
LogP8.80
Rot. Bonds2

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

8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156671031) has the molecular formula C31H18FN3OS and a molecular weight of 499.57 g/mol. Its IUPAC name is 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID156671031
Molecular FormulaC31H18FN3OS
Molecular Weight499.57 g/mol
Exact Mass499.12
IUPAC Name8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3ccccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12
InChIInChI=1S/C31H18FN3OS/c1-17-13-14-21(29-27(17)20-15-16-26(32)34-31(20)37-29)30-33-22-9-3-4-10-23(22)35(30)24-11-6-8-19-18-7-2-5-12-25(18)36-28(19)24/h2-16H,1H3
InChIKeyAVJGMSCLLIOCJT-UHFFFAOYSA-N
XLogP8.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 58.80
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-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (CID 156671031) is 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1ccc(-c2nc3ccccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12.
What is the InChIKey of 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is AVJGMSCLLIOCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18FN3OS/c1-17-13-14-21(29-27(17)20-15-16-26(32)34-31(20)37-29)30-33-22-9-3-4-10-23(22)35(30)24-11-6-8-19-18-7-2-5-12-25(18)36-28(19)24/h2-16H,1H3.
What are the key properties of 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 499.57 g/mol, XLogP of 8.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156671031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).