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

C23H30ClNO5S — CID 58239083

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCN(C)CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H30ClNO5S/c1-25(2)9-10-30-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)24)23-22(29)21(28)20(27)19(13-26)31-23/h3-8,12,19-23,26-29H,9-11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyGQXDGUIFTWPJJK-ZQGJOIPISA-N
MW468.02 g/mol
LogP2.10
Rot. Bonds8

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 58239083) has the molecular formula C23H30ClNO5S and a molecular weight of 468.02 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID58239083
Molecular FormulaC23H30ClNO5S
Molecular Weight468.02 g/mol
Exact Mass467.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCN(C)CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H30ClNO5S/c1-25(2)9-10-30-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)24)23-22(29)21(28)20(27)19(13-26)31-23/h3-8,12,19-23,26-29H,9-11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyGQXDGUIFTWPJJK-ZQGJOIPISA-N
XLogP2.10
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-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

(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,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123941936
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 134486726
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549104
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CN(C)CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is GQXDGUIFTWPJJK-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H30ClNO5S/c1-25(2)9-10-30-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)24)23-22(29)21(28)20(27)19(13-26)31-23/h3-8,12,19-23,26-29H,9-11,13H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 468.02 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 58239083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).