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

C22H23FO5S2 — CID 56673698

IUPAC(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C=C(S1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChIInChI=1S/C22H23FO5S2/c1-11-13(8-15-6-7-17(30-15)12-2-4-14(23)5-3-12)9-18(29-11)22-21(27)20(26)19(25)16(10-24)28-22/h2-7,9,16,19-22,24-27H,8,10H2,1H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyOYQCMVGIBJEEOT-OSKXVONFSA-N
MW450.50 g/mol
LogP3.00
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56673698) has the molecular formula C22H23FO5S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56673698
Molecular FormulaC22H23FO5S2
Molecular Weight450.50 g/mol
Exact Mass450.10
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C=C(S1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChIInChI=1S/C22H23FO5S2/c1-11-13(8-15-6-7-17(30-15)12-2-4-14(23)5-3-12)9-18(29-11)22-21(27)20(26)19(25)16(10-24)28-22/h2-7,9,16,19-22,24-27H,8,10H2,1H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyOYQCMVGIBJEEOT-OSKXVONFSA-N
XLogP3.00
TPSA147.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity564

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Canagliflozin
CID 24812758
Ipragliflozin
CID 10453870
(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate
CID 24997615
(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10452736
(2R,3S,4R,5R,6S)-2-(Hydroxymethyl)-6-(3-((5-(thiophen-3-yl)thiazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53325316
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597681
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659942
(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670174
(2R,3R,4S,5S,6R)-2-(5-(4-ethylbenzyl)-3,4-dimethylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 56670175
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670267

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56673698) is (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(C=C(S1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OYQCMVGIBJEEOT-OSKXVONFSA-N. The full InChI is InChI=1S/C22H23FO5S2/c1-11-13(8-15-6-7-17(30-15)12-2-4-14(23)5-3-12)9-18(29-11)22-21(27)20(26)19(25)16(10-24)28-22/h2-7,9,16,19-22,24-27H,8,10H2,1H3/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56673698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).