5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine

C26H29ClFNOS — CID 58224009

IUPAC5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C26H29ClFNOS/c1-5-23-16(3)15(2)17(4)26(30-23)18-6-9-22(27)20(12-18)13-21-8-10-24(31-21)19-7-11-25(28)29-14-19/h6-12,14-17,23,26H,5,13H2,1-4H3/t15-,16-,17?,23+,26+/m0/s1
InChIKeyZACHBRJTDWURLE-JEFIBDDCSA-N
MW458.04 g/mol
LogP7.95
Rot. Bonds5

About 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine

5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine (PubChem CID 58224009) has the molecular formula C26H29ClFNOS and a molecular weight of 458.04 g/mol. Its IUPAC name is 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine
PubChem CID58224009
Molecular FormulaC26H29ClFNOS
Molecular Weight458.04 g/mol
Exact Mass457.16
IUPAC Name5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C26H29ClFNOS/c1-5-23-16(3)15(2)17(4)26(30-23)18-6-9-22(27)20(12-18)13-21-8-10-24(31-21)19-7-11-25(28)29-14-19/h6-12,14-17,23,26H,5,13H2,1-4H3/t15-,16-,17?,23+,26+/m0/s1
InChIKeyZACHBRJTDWURLE-JEFIBDDCSA-N
XLogP7.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;5-[5-[[2-chloro-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine;(3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;iodomethane;iodide
CID 159123266
(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane
CID 58224010
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
CID 160813919
2-fluoro-5-[5-[(2-methylphenyl)methyl]thiophen-2-yl]pyridine
CID 58224015
(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
(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
CID 59073453
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52941464
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
CID 66607236
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine?
The IUPAC name of 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine (CID 58224009) is 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine.
What is the SMILES notation for 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine?
The canonical SMILES for 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine?
The InChIKey is ZACHBRJTDWURLE-JEFIBDDCSA-N. The full InChI is InChI=1S/C26H29ClFNOS/c1-5-23-16(3)15(2)17(4)26(30-23)18-6-9-22(27)20(12-18)13-21-8-10-24(31-21)19-7-11-25(28)29-14-19/h6-12,14-17,23,26H,5,13H2,1-4H3/t15-,16-,17?,23+,26+/m0/s1.
What are the key properties of 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine?
5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine has a molecular weight of 458.04 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine is sourced from PubChem (CID 58224009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).