(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C23H28ClFO5S — CID 143656129

IUPAC(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc(CCF)cc2)cc1[C@@H]1SC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C23H28ClFO5S/c1-30-12-16-10-18(24)15(8-14-4-2-13(3-5-14)6-7-25)9-17(16)23-22(29)21(28)20(27)19(11-26)31-23/h2-5,9-10,19-23,26-29H,6-8,11-12H2,1H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyFNOQKTPLEDMBSP-GUFMVXCRSA-N
MW470.99 g/mol
LogP2.82
Rot. Bonds8

About (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 143656129) has the molecular formula C23H28ClFO5S and a molecular weight of 470.99 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID143656129
Molecular FormulaC23H28ClFO5S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc(CCF)cc2)cc1[C@@H]1SC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C23H28ClFO5S/c1-30-12-16-10-18(24)15(8-14-4-2-13(3-5-14)6-7-25)9-17(16)23-22(29)21(28)20(27)19(11-26)31-23/h2-5,9-10,19-23,26-29H,6-8,11-12H2,1H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyFNOQKTPLEDMBSP-GUFMVXCRSA-N
XLogP2.82
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 143656082
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239079
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dihydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239076
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239083
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279090
methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
CID 58238994
(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol
CID 143656105
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 70998405
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285744

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 143656129) is (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is COCc1cc(Cl)c(Cc2ccc(CCF)cc2)cc1[C@@H]1SC(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is FNOQKTPLEDMBSP-GUFMVXCRSA-N. The full InChI is InChI=1S/C23H28ClFO5S/c1-30-12-16-10-18(24)15(8-14-4-2-13(3-5-14)6-7-25)9-17(16)23-22(29)21(28)20(27)19(11-26)31-23/h2-5,9-10,19-23,26-29H,6-8,11-12H2,1H3/t19?,20-,21?,22-,23+/m1/s1.
What are the key properties of (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 470.99 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 143656129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).