2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol

C23H22FN3O3S — CID 89161448

About 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol

2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol (PubChem CID 89161448) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
• PubChem CID: 89161448
• Molecular Formula: C23H22FN3O3S
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.14
• IUPAC Name: 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
• SMILES: COc1cc2c(C)c(-c3ccc(Nc4ccc(F)cc4)nc3)oc2cc1N(S)CCO
• InChI: InChI=1S/C23H22FN3O3S/c1-14-18-11-21(29-2)19(27(31)9-10-28)12-20(18)30-23(14)15-3-8-22(25-13-15)26-17-6-4-16(24)5-7-17/h3-8,11-13,28,31H,9-10H2,1-2H3,(H,25,26)
• InChIKey: ABVUPNQAGOPPGI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?

The IUPAC name of 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol (CID 89161448) is 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol.

What is the SMILES notation for 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?

The canonical SMILES for 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol is COc1cc2c(C)c(-c3ccc(Nc4ccc(F)cc4)nc3)oc2cc1N(S)CCO.

What is the InChIKey of 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?

The InChIKey is ABVUPNQAGOPPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-14-18-11-21(29-2)19(27(31)9-10-28)12-20(18)30-23(14)15-3-8-22(25-13-15)26-17-6-4-16(24)5-7-17/h3-8,11-13,28,31H,9-10H2,1-2H3,(H,25,26).

What are the key properties of 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?

2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol has a molecular weight of 439.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-(4-fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol is sourced from PubChem (CID 89161448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).