(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21FO5S — CID 162641755

IUPAC(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)sc2c1[2H]
InChIInChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1/i1D,2D,3D,4D,8D
InChIKeyAHFWIQIYAXSLBA-FAQADOJDSA-N
MW409.49 g/mol
LogP2.15
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162641755) has the molecular formula C21H21FO5S and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162641755
Molecular FormulaC21H21FO5S
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)sc2c1[2H]
InChIInChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1/i1D,2D,3D,4D,8D
InChIKeyAHFWIQIYAXSLBA-FAQADOJDSA-N
XLogP2.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-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

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170378887
3-[5-[[2-fluoro-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzonitrile
CID 67086059
(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
[(2R,3S,4R,5R,6S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2S)-pyrrolidine-2-carboxylate
CID 131698388
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162641755) is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]c1c([2H])c([2H])c2c([2H])c(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)sc2c1[2H].
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AHFWIQIYAXSLBA-FAQADOJDSA-N. The full InChI is InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1/i1D,2D,3D,4D,8D.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 409.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162641755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).