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

C16H20F3N3O6S — CID 168884340

IUPAC5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCCOCC(F)F)O3)S(=O)(=O)N1
InChIInChI=1S/C16H20F3N3O6S/c17-13(18)8-27-3-1-2-20-6-9-4-10-12(28-9)5-11(23)16(15(10)19)22-7-14(24)21-29(22,25)26/h5,9,13,20,23H,1-4,6-8H2,(H,21,24)/t9-/m1/s1
InChIKeyCHERWQJOEUQHLF-SECBINFHSA-N
MW439.41 g/mol
LogP0.28
Rot. Bonds9

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

5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884340) has the molecular formula C16H20F3N3O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884340
Molecular FormulaC16H20F3N3O6S
Molecular Weight439.41 g/mol
Exact Mass439.10
IUPAC Name5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCCOCC(F)F)O3)S(=O)(=O)N1
InChIInChI=1S/C16H20F3N3O6S/c17-13(18)8-27-3-1-2-20-6-9-4-10-12(28-9)5-11(23)16(15(10)19)22-7-14(24)21-29(22,25)26/h5,9,13,20,23H,1-4,6-8H2,(H,21,24)/t9-/m1/s1
InChIKeyCHERWQJOEUQHLF-SECBINFHSA-N
XLogP0.28
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]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-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884340) is 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]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-[[3-(2,2-difluoroethoxy)propylamino]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-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCCOCC(F)F)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CHERWQJOEUQHLF-SECBINFHSA-N. The full InChI is InChI=1S/C16H20F3N3O6S/c17-13(18)8-27-3-1-2-20-6-9-4-10-12(28-9)5-11(23)16(15(10)19)22-7-14(24)21-29(22,25)26/h5,9,13,20,23H,1-4,6-8H2,(H,21,24)/t9-/m1/s1.
What are the key properties of 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]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 439.41 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[3-(2,2-difluoroethoxy)propylamino]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 168884340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).