2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol

C16H14F2IN3O3S — CID 163448677

IUPAC2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol
SMILESOCCONC(O)c1c(Nc2ccc(I)cc2F)sc2ncc(F)cc12
InChIInChI=1S/C16H14F2IN3O3S/c17-8-5-10-13(14(24)22-25-4-3-23)16(26-15(10)20-7-8)21-12-2-1-9(19)6-11(12)18/h1-2,5-7,14,21-24H,3-4H2
InChIKeyBESGMCZIISRIOJ-UHFFFAOYSA-N
MW493.27 g/mol
LogP3.43
Rot. Bonds7

About 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol

2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol (PubChem CID 163448677) has the molecular formula C16H14F2IN3O3S and a molecular weight of 493.27 g/mol. Its IUPAC name is 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol.

Molecular Properties

Compound Name2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol
PubChem CID163448677
Molecular FormulaC16H14F2IN3O3S
Molecular Weight493.27 g/mol
Exact Mass492.98
IUPAC Name2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol
SMILESOCCONC(O)c1c(Nc2ccc(I)cc2F)sc2ncc(F)cc12
InChIInChI=1S/C16H14F2IN3O3S/c17-8-5-10-13(14(24)22-25-4-3-23)16(26-15(10)20-7-8)21-12-2-1-9(19)6-11(12)18/h1-2,5-7,14,21-24H,3-4H2
InChIKeyBESGMCZIISRIOJ-UHFFFAOYSA-N
XLogP3.43
TPSA86.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol?
The IUPAC name of 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol (CID 163448677) is 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol.
What is the SMILES notation for 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol?
The canonical SMILES for 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol is OCCONC(O)c1c(Nc2ccc(I)cc2F)sc2ncc(F)cc12.
What is the InChIKey of 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol?
The InChIKey is BESGMCZIISRIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2IN3O3S/c17-8-5-10-13(14(24)22-25-4-3-23)16(26-15(10)20-7-8)21-12-2-1-9(19)6-11(12)18/h1-2,5-7,14,21-24H,3-4H2.
What are the key properties of 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol?
2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol has a molecular weight of 493.27 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-fluoro-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-hydroxymethyl]amino]oxyethanol is sourced from PubChem (CID 163448677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).