(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

C25H25FN2O5S — CID 177227871

IUPAC(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OCC3CS(=O)(=O)C3)cc2F)cc1)CO
InChIInChI=1S/C25H25FN2O5S/c1-17(30)25-27-10-11-28(25)21(13-29)7-4-18-2-5-20(6-3-18)23-9-8-22(12-24(23)26)33-14-19-15-34(31,32)16-19/h2-3,5-6,8-12,17,19,21,29-30H,13-16H2,1H3/t17-,21-/m0/s1
InChIKeyDJPRDDBKURSRJH-UWJYYQICSA-N
MW484.55 g/mol
LogP2.75
Rot. Bonds7

About (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 177227871) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
PubChem CID177227871
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OCC3CS(=O)(=O)C3)cc2F)cc1)CO
InChIInChI=1S/C25H25FN2O5S/c1-17(30)25-27-10-11-28(25)21(13-29)7-4-18-2-5-20(6-3-18)23-9-8-22(12-24(23)26)33-14-19-15-34(31,32)16-19/h2-3,5-6,8-12,17,19,21,29-30H,13-16H2,1H3/t17-,21-/m0/s1
InChIKeyDJPRDDBKURSRJH-UWJYYQICSA-N
XLogP2.75
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (CID 177227871) is (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OCC3CS(=O)(=O)C3)cc2F)cc1)CO.
What is the InChIKey of (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is DJPRDDBKURSRJH-UWJYYQICSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-17(30)25-27-10-11-28(25)21(13-29)7-4-18-2-5-20(6-3-18)23-9-8-22(12-24(23)26)33-14-19-15-34(31,32)16-19/h2-3,5-6,8-12,17,19,21,29-30H,13-16H2,1H3/t17-,21-/m0/s1.
What are the key properties of (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 484.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 177227871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).