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

C21H23FO5S — CID 70884288

IUPAC(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](C2Cc3cccc(Cc4ccc(F)cc4)c3S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23FO5S/c22-14-6-4-11(5-7-14)8-12-2-1-3-13-9-16(28-21(12)13)20-19(26)18(25)17(24)15(10-23)27-20/h1-7,15-20,23-26H,8-10H2/t15-,16?,17-,18+,19-,20+/m1/s1
InChIKeyGLSUGBARCZZNJU-DXDKGHSRSA-N
MW406.48 g/mol
LogP1.28
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70884288) has the molecular formula C21H23FO5S and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70884288
Molecular FormulaC21H23FO5S
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](C2Cc3cccc(Cc4ccc(F)cc4)c3S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23FO5S/c22-14-6-4-11(5-7-14)8-12-2-1-3-13-9-16(28-21(12)13)20-19(26)18(25)17(24)15(10-23)27-20/h1-7,15-20,23-26H,8-10H2/t15-,16?,17-,18+,19-,20+/m1/s1
InChIKeyGLSUGBARCZZNJU-DXDKGHSRSA-N
XLogP1.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-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-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70884288) is (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](C2Cc3cccc(Cc4ccc(F)cc4)c3S2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GLSUGBARCZZNJU-DXDKGHSRSA-N. The full InChI is InChI=1S/C21H23FO5S/c22-14-6-4-11(5-7-14)8-12-2-1-3-13-9-16(28-21(12)13)20-19(26)18(25)17(24)15(10-23)27-20/h1-7,15-20,23-26H,8-10H2/t15-,16?,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.48 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70884288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).