(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H21ClFNO5S — CID 11363294

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccc(F)n4)s3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO5S/c23-14-6-4-11(22-21(29)20(28)19(27)16(10-26)30-22)8-12(14)9-13-5-7-17(31-13)15-2-1-3-18(24)25-15/h1-8,16,19-22,26-29H,9-10H2/t16-,19-,20+,21?,22+/m1/s1
InChIKeyOWXVLYMIZSXRHK-HASXTHLFSA-N
MW465.93 g/mol
LogP2.71
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11363294) has the molecular formula C22H21ClFNO5S and a molecular weight of 465.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11363294
Molecular FormulaC22H21ClFNO5S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccc(F)n4)s3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO5S/c23-14-6-4-11(22-21(29)20(28)19(27)16(10-26)30-22)8-12(14)9-13-5-7-17(31-13)15-2-1-3-18(24)25-15/h1-8,16,19-22,26-29H,9-10H2/t16-,19-,20+,21?,22+/m1/s1
InChIKeyOWXVLYMIZSXRHK-HASXTHLFSA-N
XLogP2.71
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11363294) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccc(F)n4)s3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OWXVLYMIZSXRHK-HASXTHLFSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c23-14-6-4-11(22-21(29)20(28)19(27)16(10-26)30-22)8-12(14)9-13-5-7-17(31-13)15-2-1-3-18(24)25-15/h1-8,16,19-22,26-29H,9-10H2/t16-,19-,20+,21?,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 465.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).