4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol

C23H24FNO5S — CID 135757571

IUPAC4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H24FNO5S/c1-29-12-17-14-31(27,28)22-13-30-21(23(17)22)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(26)18(24)11-15/h2-5,7,9-11,21-22,26H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1
InChIKeyCXMNXNIVBJKSKM-OGDAUGASSA-N
MW445.51 g/mol
LogP3.39
Rot. Bonds7

About 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol

4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol (PubChem CID 135757571) has the molecular formula C23H24FNO5S and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
PubChem CID135757571
Molecular FormulaC23H24FNO5S
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H24FNO5S/c1-29-12-17-14-31(27,28)22-13-30-21(23(17)22)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(26)18(24)11-15/h2-5,7,9-11,21-22,26H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1
InChIKeyCXMNXNIVBJKSKM-OGDAUGASSA-N
XLogP3.39
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol (CID 135757571) is 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol is COCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The InChIKey is CXMNXNIVBJKSKM-OGDAUGASSA-N. The full InChI is InChI=1S/C23H24FNO5S/c1-29-12-17-14-31(27,28)22-13-30-21(23(17)22)8-6-16(19-4-2-3-9-25-19)10-15-5-7-20(26)18(24)11-15/h2-5,7,9-11,21-22,26H,6,8,12-14H2,1H3/b16-10-/t21-,22+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol has a molecular weight of 445.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol is sourced from PubChem (CID 135757571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).