(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

C21H20ClFO5S2 — CID 56659942

IUPAC(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
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFO5S2/c22-21-11(7-13-5-6-15(29-13)10-1-3-12(23)4-2-10)8-16(30-21)20-19(27)18(26)17(25)14(9-24)28-20/h1-6,8,14,17-20,24-27H,7,9H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyFLNJXWJFZOTRDA-QSWMPLQWSA-N
MW470.97 g/mol
LogP3.37
Rot. Bonds5

About (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

(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 (PubChem CID 56659942) has the molecular formula C21H20ClFO5S2 and a molecular weight of 470.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56659942
Molecular FormulaC21H20ClFO5S2
Molecular Weight470.97 g/mol
Exact Mass470.04
IUPAC Name(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
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFO5S2/c22-21-11(7-13-5-6-15(29-13)10-1-3-12(23)4-2-10)8-16(30-21)20-19(27)18(26)17(25)14(9-24)28-20/h1-6,8,14,17-20,24-27H,7,9H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyFLNJXWJFZOTRDA-QSWMPLQWSA-N
XLogP3.37
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10093626
(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-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663408
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670267
(2R,3R,4S,5S,6R)-2-(5-chloro-4-(4-hydroxybenzyl)thiophen-2-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 56670358
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-5-(4-propylbenzyl)thiophen-2-yl)tetrahydro-2H-pyran-3,4,5-triol
CID 56673701
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56677111
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56680435

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is FLNJXWJFZOTRDA-QSWMPLQWSA-N. The full InChI is InChI=1S/C21H20ClFO5S2/c22-21-11(7-13-5-6-15(29-13)10-1-3-12(23)4-2-10)8-16(30-21)20-19(27)18(26)17(25)14(9-24)28-20/h1-6,8,14,17-20,24-27H,7,9H2/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.97 g/mol, XLogP of 3.37, 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-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56659942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).