5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H24FN3O5S — CID 168884376

About 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884376) has the molecular formula C17H24FN3O5S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168884376
• Molecular Formula: C17H24FN3O5S
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.14
• IUPAC Name: 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CCCN(CCC)C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1
• InChI: InChI=1S/C17H24FN3O5S/c1-3-5-20(6-4-2)9-11-7-12-14(26-11)8-13(22)17(16(12)18)21-10-15(23)19-27(21,24)25/h8,11,22H,3-7,9-10H2,1-2H3,(H,19,23)/t11-/m1/s1
• InChIKey: HUJAKHRWHDKONR-LLVKDONJSA-N
• XLogP: 1.14
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884376) is 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCN(CCC)C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1.

What is the InChIKey of 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is HUJAKHRWHDKONR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24FN3O5S/c1-3-5-20(6-4-2)9-11-7-12-14(26-11)8-13(22)17(16(12)18)21-10-15(23)19-27(21,24)25/h8,11,22H,3-7,9-10H2,1-2H3,(H,19,23)/t11-/m1/s1.

What are the key properties of 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 401.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(dipropylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).