4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol

C22H24FNO6S — CID 135760009

IUPAC4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
SMILESO=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C22H24FNO6S/c23-17-10-14(4-6-19(17)27)9-15(18-3-1-2-8-24-18)5-7-20(28)22-16(11-25)13-31(29,30)21(22)12-26/h1-4,6,8-10,20-21,25-28H,5,7,11-13H2/b15-9-/t20-,21+/m1/s1
InChIKeyIWMOLPGJUNKNRN-PIEUZQFXSA-N
MW449.50 g/mol
LogP1.69
Rot. Bonds8

About 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol

4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol (PubChem CID 135760009) has the molecular formula C22H24FNO6S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
PubChem CID135760009
Molecular FormulaC22H24FNO6S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
SMILESO=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C22H24FNO6S/c23-17-10-14(4-6-19(17)27)9-15(18-3-1-2-8-24-18)5-7-20(28)22-16(11-25)13-31(29,30)21(22)12-26/h1-4,6,8-10,20-21,25-28H,5,7,11-13H2/b15-9-/t20-,21+/m1/s1
InChIKeyIWMOLPGJUNKNRN-PIEUZQFXSA-N
XLogP1.69
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol with MolForge

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Related Compounds

(E)-5-fluoro-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 135797785
US10058550, Example 351.0
CID 122701414
(E)-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 136117980
4-(5-Fluoropyridin-2-yl)phenol
CID 136338217
2-Fluoro-4-(5-heptylpyridin-2-yl)phenol
CID 3999190
2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol
CID 135787356
2-(m-Fluoro-p-hydroxyphenyl)-5-octylpyridine
CID 2259235
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352550
3-fluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352591
2-fluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352695
2-[2-(2-Hydroxy-4-fluorophenyl)ethyl]-5-[(2-fluorophenyl)sulfonyl]pyridine
CID 21099409
3-Fluoro-4-[6-(6-hydroxyhept-1-enyl)-3-pyridinyl]phenol
CID 54188649

Frequently Asked Questions

What is the IUPAC name of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol (CID 135760009) is 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol is O=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@@H]1CO.
What is the InChIKey of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
The InChIKey is IWMOLPGJUNKNRN-PIEUZQFXSA-N. The full InChI is InChI=1S/C22H24FNO6S/c23-17-10-14(4-6-19(17)27)9-15(18-3-1-2-8-24-18)5-7-20(28)22-16(11-25)13-31(29,30)21(22)12-26/h1-4,6,8-10,20-21,25-28H,5,7,11-13H2/b15-9-/t20-,21+/m1/s1.
What are the key properties of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol has a molecular weight of 449.50 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol is sourced from PubChem (CID 135760009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).