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

C22H21ClFNO6S — CID 163864974

IUPAC(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOCC1O[C@@](O)(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO6S/c23-15-4-2-13(22(30)21(29)20(28)19(27)16(10-26)31-22)7-12(15)8-14-3-5-17(32-14)11-1-6-18(24)25-9-11/h1-7,9,16,19-21,26-30H,8,10H2/t16?,19-,20?,21-,22+/m1/s1
InChIKeyPFWBKDBAOLCEEX-QXXVGLHZSA-N
MW481.93 g/mol
LogP1.81
Rot. Bonds5

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

(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 163864974) has the molecular formula C22H21ClFNO6S and a molecular weight of 481.93 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID163864974
Molecular FormulaC22H21ClFNO6S
Molecular Weight481.93 g/mol
Exact Mass481.08
IUPAC Name(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOCC1O[C@@](O)(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO6S/c23-15-4-2-13(22(30)21(29)20(28)19(27)16(10-26)31-22)7-12(15)8-14-3-5-17(32-14)11-1-6-18(24)25-9-11/h1-7,9,16,19-21,26-30H,8,10H2/t16?,19-,20?,21-,22+/m1/s1
InChIKeyPFWBKDBAOLCEEX-QXXVGLHZSA-N
XLogP1.81
TPSA123.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 163864974) is (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OCC1O[C@@](O)(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is PFWBKDBAOLCEEX-QXXVGLHZSA-N. The full InChI is InChI=1S/C22H21ClFNO6S/c23-15-4-2-13(22(30)21(29)20(28)19(27)16(10-26)31-22)7-12(15)8-14-3-5-17(32-14)11-1-6-18(24)25-9-11/h1-7,9,16,19-21,26-30H,8,10H2/t16?,19-,20?,21-,22+/m1/s1.
What are the key properties of (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 481.93 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 163864974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).