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

C32H22FN3OS — CID 156671158

IUPAC8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1N1c2ccccc2NC1c1cccc2c1sc1nc(F)ccc12
InChIInChI=1S/C32H22FN3OS/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/h3-16,31,34H,1-2H3
InChIKeyAJEGCZQPMNOGBZ-UHFFFAOYSA-N
MW515.61 g/mol
LogP9.37
Rot. Bonds2

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

8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156671158) has the molecular formula C32H22FN3OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
PubChem CID156671158
Molecular FormulaC32H22FN3OS
Molecular Weight515.61 g/mol
Exact Mass515.15
IUPAC Name8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1N1c2ccccc2NC1c1cccc2c1sc1nc(F)ccc12
InChIInChI=1S/C32H22FN3OS/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/h3-16,31,34H,1-2H3
InChIKeyAJEGCZQPMNOGBZ-UHFFFAOYSA-N
XLogP9.37
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 59.37
H-Bond Donors ≤ 51
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-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (CID 156671158) is 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine is Cc1cc2c(oc3ccccc32)c(C)c1N1c2ccccc2NC1c1cccc2c1sc1nc(F)ccc12.
What is the InChIKey of 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is AJEGCZQPMNOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN3OS/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/h3-16,31,34H,1-2H3.
What are the key properties of 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 515.61 g/mol, XLogP of 9.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,4-dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156671158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).