(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H24FNO5S — CID 11201648

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(-c2cccc(F)n2)s1
InChIInChI=1S/C23H24FNO5S/c1-12-5-6-13(23-22(29)21(28)20(27)17(11-26)30-23)9-14(12)10-15-7-8-18(31-15)16-3-2-4-19(24)25-16/h2-9,17,20-23,26-29H,10-11H2,1H3/t17-,20-,21+,22?,23+/m1/s1
InChIKeyKVGGOLXDOKXGAG-YCXFTDOWSA-N
MW445.51 g/mol
LogP2.36
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11201648) has the molecular formula C23H24FNO5S and a molecular weight of 445.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11201648
Molecular FormulaC23H24FNO5S
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(-c2cccc(F)n2)s1
InChIInChI=1S/C23H24FNO5S/c1-12-5-6-13(23-22(29)21(28)20(27)17(11-26)30-23)9-14(12)10-15-7-8-18(31-15)16-3-2-4-19(24)25-16/h2-9,17,20-23,26-29H,10-11H2,1H3/t17-,20-,21+,22?,23+/m1/s1
InChIKeyKVGGOLXDOKXGAG-YCXFTDOWSA-N
XLogP2.36
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123753339
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
3-[5-[[2-fluoro-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzonitrile
CID 67086059
(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67995424
(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxolane-3,4-diol
CID 169439403

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11201648) is (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(-c2cccc(F)n2)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KVGGOLXDOKXGAG-YCXFTDOWSA-N. The full InChI is InChI=1S/C23H24FNO5S/c1-12-5-6-13(23-22(29)21(28)20(27)17(11-26)30-23)9-14(12)10-15-7-8-18(31-15)16-3-2-4-19(24)25-16/h2-9,17,20-23,26-29H,10-11H2,1H3/t17-,20-,21+,22?,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 445.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).