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

C25H23FO5S — CID 11626638

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H23FO5S/c26-16-5-6-21-15(10-16)11-17(32-21)8-13-7-14-3-1-2-4-18(14)19(9-13)25-24(30)23(29)22(28)20(12-27)31-25/h1-7,9-11,20,22-25,27-30H,8,12H2/t20-,22-,23+,24-,25+/m1/s1
InChIKeyVDDLOWOBODIIQN-HFBCXCLPSA-N
MW454.52 g/mol
LogP3.30
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11626638) has the molecular formula C25H23FO5S and a molecular weight of 454.52 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11626638
Molecular FormulaC25H23FO5S
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H23FO5S/c26-16-5-6-21-15(10-16)11-17(32-21)8-13-7-14-3-1-2-4-18(14)19(9-13)25-24(30)23(29)22(28)20(12-27)31-25/h1-7,9-11,20,22-25,27-30H,8,12H2/t20-,22-,23+,24-,25+/m1/s1
InChIKeyVDDLOWOBODIIQN-HFBCXCLPSA-N
XLogP3.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11626638) is (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VDDLOWOBODIIQN-HFBCXCLPSA-N. The full InChI is InChI=1S/C25H23FO5S/c26-16-5-6-21-15(10-16)11-17(32-21)8-13-7-14-3-1-2-4-18(14)19(9-13)25-24(30)23(29)22(28)20(12-27)31-25/h1-7,9-11,20,22-25,27-30H,8,12H2/t20-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.52 g/mol, XLogP of 3.30, 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-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11626638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).