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

C21H20ClFO5S — CID 53340339

IUPAC(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)c3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFO5S/c22-13-6-5-11(21-20(27)19(26)18(25)14(9-24)28-21)7-12(13)17(23)16-8-10-3-1-2-4-15(10)29-16/h1-8,14,17-21,24-27H,9H2/t14-,17?,18-,19+,20-,21+/m1/s1
InChIKeyBXNMDGVKUZGWJW-LLSRAJKLSA-N
MW438.90 g/mol
LogP3.13
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53340339) has the molecular formula C21H20ClFO5S and a molecular weight of 438.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53340339
Molecular FormulaC21H20ClFO5S
Molecular Weight438.90 g/mol
Exact Mass438.07
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)c3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFO5S/c22-13-6-5-11(21-20(27)19(26)18(25)14(9-24)28-21)7-12(13)17(23)16-8-10-3-1-2-4-15(10)29-16/h1-8,14,17-21,24-27H,9H2/t14-,17?,18-,19+,20-,21+/m1/s1
InChIKeyBXNMDGVKUZGWJW-LLSRAJKLSA-N
XLogP3.13
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53340339) is (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)c3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BXNMDGVKUZGWJW-LLSRAJKLSA-N. The full InChI is InChI=1S/C21H20ClFO5S/c22-13-6-5-11(21-20(27)19(26)18(25)14(9-24)28-21)7-12(13)17(23)16-8-10-3-1-2-4-15(10)29-16/h1-8,14,17-21,24-27H,9H2/t14-,17?,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 438.90 g/mol, XLogP of 3.13, 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-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53340339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).