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

C23H26FNO5S — CID 135754748

IUPAC4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H26FNO5S/c1-2-16-14-31(29,30)22(13-26)23(16)21(28)9-7-17(19-5-3-4-10-25-19)11-15-6-8-20(27)18(24)12-15/h3-6,8,10-12,21-22,26-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1
InChIKeyMFCBZSISDLPDCA-IYSVRMAJSA-N
MW447.53 g/mol
LogP3.10
Rot. Bonds8

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

4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol (PubChem CID 135754748) has the molecular formula C23H26FNO5S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
PubChem CID135754748
Molecular FormulaC23H26FNO5S
Molecular Weight447.53 g/mol
Exact Mass447.15
IUPAC Name4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H26FNO5S/c1-2-16-14-31(29,30)22(13-26)23(16)21(28)9-7-17(19-5-3-4-10-25-19)11-15-6-8-20(27)18(24)12-15/h3-6,8,10-12,21-22,26-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1
InChIKeyMFCBZSISDLPDCA-IYSVRMAJSA-N
XLogP3.10
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol (CID 135754748) is 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(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)-4-ethyl-2-(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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol is CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
The InChIKey is MFCBZSISDLPDCA-IYSVRMAJSA-N. The full InChI is InChI=1S/C23H26FNO5S/c1-2-16-14-31(29,30)22(13-26)23(16)21(28)9-7-17(19-5-3-4-10-25-19)11-15-6-8-20(27)18(24)12-15/h3-6,8,10-12,21-22,26-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1.
What are the key properties of 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol?
4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol has a molecular weight of 447.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,5R)-5-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2-fluorophenol is sourced from PubChem (CID 135754748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).