(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21FO5S — CID 58843616

IUPAC(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FO5S/c22-15-6-5-11(7-13-9-12-3-1-2-4-17(12)28-13)8-14(15)21-20(26)19(25)18(24)16(10-23)27-21/h1-6,8-9,16,18-21,23-26H,7,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyGVLMNROISOIRJB-RQXATKFSSA-N
MW404.46 g/mol
LogP2.15
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843616) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843616
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FO5S/c22-15-6-5-11(7-13-9-12-3-1-2-4-17(12)28-13)8-14(15)21-20(26)19(25)18(24)16(10-23)27-21/h1-6,8-9,16,18-21,23-26H,7,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyGVLMNROISOIRJB-RQXATKFSSA-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 ≤ 500404.46
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843616) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GVLMNROISOIRJB-RQXATKFSSA-N. The full InChI is InChI=1S/C21H21FO5S/c22-15-6-5-11(7-13-9-12-3-1-2-4-17(12)28-13)8-14(15)21-20(26)19(25)18(24)16(10-23)27-21/h1-6,8-9,16,18-21,23-26H,7,10H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.46 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-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).