[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite

C19H21FN2O2S — CID 143693503

IUPAC[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite
SMILESCN(C)c1ccc(C#Cc2ccc(OCC(CO)CSF)nc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-22(2)18-8-5-15(6-9-18)3-4-16-7-10-19(21-11-16)24-13-17(12-23)14-25-20/h5-11,17,23H,12-14H2,1-2H3
InChIKeyTWXFIGWELWPGHH-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.15
Rot. Bonds7

About [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite

[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite (PubChem CID 143693503) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite.

Molecular Properties

Compound Name[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite
PubChem CID143693503
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite
SMILESCN(C)c1ccc(C#Cc2ccc(OCC(CO)CSF)nc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-22(2)18-8-5-15(6-9-18)3-4-16-7-10-19(21-11-16)24-13-17(12-23)14-25-20/h5-11,17,23H,12-14H2,1-2H3
InChIKeyTWXFIGWELWPGHH-UHFFFAOYSA-N
XLogP3.15
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite 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 [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite?
The IUPAC name of [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite (CID 143693503) is [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite.
What is the SMILES notation for [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite?
The canonical SMILES for [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite is CN(C)c1ccc(C#Cc2ccc(OCC(CO)CSF)nc2)cc1.
What is the InChIKey of [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite?
The InChIKey is TWXFIGWELWPGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-22(2)18-8-5-15(6-9-18)3-4-16-7-10-19(21-11-16)24-13-17(12-23)14-25-20/h5-11,17,23H,12-14H2,1-2H3.
What are the key properties of [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite?
[2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite has a molecular weight of 360.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]oxymethyl]-3-hydroxypropyl] thiohypofluorite is sourced from PubChem (CID 143693503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).