(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H20F4O5S — CID 163935148

IUPAC(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(C(F)(F)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H20F4O5S/c24-13-4-1-11(2-5-13)17-7-8-18(33-17)23(26,27)14-9-12(3-6-15(14)25)22-21(31)20(30)19(29)16(10-28)32-22/h1-9,16,19-22,28-31H,10H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyRMCJLNVUAHMSGG-OSKXVONFSA-N
MW484.47 g/mol
LogP3.35
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163935148) has the molecular formula C23H20F4O5S and a molecular weight of 484.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163935148
Molecular FormulaC23H20F4O5S
Molecular Weight484.47 g/mol
Exact Mass484.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(C(F)(F)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H20F4O5S/c24-13-4-1-11(2-5-13)17-7-8-18(33-17)23(26,27)14-9-12(3-6-15(14)25)22-21(31)20(30)19(29)16(10-28)32-22/h1-9,16,19-22,28-31H,10H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyRMCJLNVUAHMSGG-OSKXVONFSA-N
XLogP3.35
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-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
(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163202610
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
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
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163935148) is (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(F)c(C(F)(F)c3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RMCJLNVUAHMSGG-OSKXVONFSA-N. The full InChI is InChI=1S/C23H20F4O5S/c24-13-4-1-11(2-5-13)17-7-8-18(33-17)23(26,27)14-9-12(3-6-15(14)25)22-21(31)20(30)19(29)16(10-28)32-22/h1-9,16,19-22,28-31H,10H2/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163935148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).