[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol

C22H16F4N2O3S2 — CID 146220887

IUPAC[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3ccncc3s2)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H16F4N2O3S2/c23-15-3-6-20(17(10-15)22(24,25)26)33(30,31)16-4-1-13(2-5-16)11-28-21(29)18-9-14-7-8-27-12-19(14)32-18/h1-10,12,21,28-29H,11H2
InChIKeyMNXPAFCCQIMDFL-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.07
Rot. Bonds6

About [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol

[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol (PubChem CID 146220887) has the molecular formula C22H16F4N2O3S2 and a molecular weight of 496.51 g/mol. Its IUPAC name is [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol.

Molecular Properties

Compound Name[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol
PubChem CID146220887
Molecular FormulaC22H16F4N2O3S2
Molecular Weight496.51 g/mol
Exact Mass496.05
IUPAC Name[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3ccncc3s2)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H16F4N2O3S2/c23-15-3-6-20(17(10-15)22(24,25)26)33(30,31)16-4-1-13(2-5-16)11-28-21(29)18-9-14-7-8-27-12-19(14)32-18/h1-10,12,21,28-29H,11H2
InChIKeyMNXPAFCCQIMDFL-UHFFFAOYSA-N
XLogP5.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol 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 [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol?
The IUPAC name of [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol (CID 146220887) is [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol.
What is the SMILES notation for [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol?
The canonical SMILES for [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol is O=S(=O)(c1ccc(CNC(O)c2cc3ccncc3s2)cc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol?
The InChIKey is MNXPAFCCQIMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3S2/c23-15-3-6-20(17(10-15)22(24,25)26)33(30,31)16-4-1-13(2-5-16)11-28-21(29)18-9-14-7-8-27-12-19(14)32-18/h1-10,12,21,28-29H,11H2.
What are the key properties of [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol?
[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol has a molecular weight of 496.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methylamino]-thieno[2,3-c]pyridin-2-ylmethanol is sourced from PubChem (CID 146220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).