(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
SMILESCc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
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
MW450.55 g/mol
LogP3.03
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 450.55 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 Weight450.55 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
SMILESCc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
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
XLogP3.03
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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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 Cc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
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 450.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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).