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

C22H24FNO5S — CID 135744834

IUPAC2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H24FNO5S/c1-14-13-30(28,29)21(12-25)22(14)20(27)8-6-16(18-4-2-3-9-24-18)10-15-5-7-19(26)17(23)11-15/h2-5,7,9-11,20-21,25-27H,6,8,12-13H2,1H3/b16-10-/t20-,21+/m1/s1
InChIKeyTYXCUVNAIVXRRM-LREMZREWSA-N
MW433.50 g/mol
LogP2.71
Rot. Bonds7

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

2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135744834) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
PubChem CID135744834
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
SMILESCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H24FNO5S/c1-14-13-30(28,29)21(12-25)22(14)20(27)8-6-16(18-4-2-3-9-24-18)10-15-5-7-19(26)17(23)11-15/h2-5,7,9-11,20-21,25-27H,6,8,12-13H2,1H3/b16-10-/t20-,21+/m1/s1
InChIKeyTYXCUVNAIVXRRM-LREMZREWSA-N
XLogP2.71
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (CID 135744834) is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is CC1=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 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
The InChIKey is TYXCUVNAIVXRRM-LREMZREWSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-14-13-30(28,29)21(12-25)22(14)20(27)8-6-16(18-4-2-3-9-24-18)10-15-5-7-19(26)17(23)11-15/h2-5,7,9-11,20-21,25-27H,6,8,12-13H2,1H3/b16-10-/t20-,21+/m1/s1.
What are the key properties of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?
2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 433.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135744834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).