6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

C22H16BrFN2O3S — CID 91937328

About 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 91937328) has the molecular formula C22H16BrFN2O3S and a molecular weight of 487.35 g/mol. Its IUPAC name is 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
• PubChem CID: 91937328
• Molecular Formula: C22H16BrFN2O3S
• Molecular Weight: 487.35 g/mol
• Exact Mass: 486.00
• IUPAC Name: 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(Br)cc3c2OCC3)nc1
• InChI: InChI=1S/C22H16BrFN2O3S/c23-15-9-13-7-8-29-21(13)18(10-15)19(27)12-30-20-6-1-14(11-25-20)22(28)26-17-4-2-16(24)3-5-17/h1-6,9-11H,7-8,12H2,(H,26,28)
• InChIKey: AFLZPOJKVQYXHK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?

The IUPAC name of 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 91937328) is 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(Br)cc3c2OCC3)nc1.

What is the InChIKey of 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?

The InChIKey is AFLZPOJKVQYXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O3S/c23-15-9-13-7-8-29-21(13)18(10-15)19(27)12-30-20-6-1-14(11-25-20)22(28)26-17-4-2-16(24)3-5-17/h1-6,9-11H,7-8,12H2,(H,26,28).

What are the key properties of 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?

6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 91937328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).