2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde

C17H13FIN3O2S — CID 175942974

IUPAC2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde
SMILESO=CN1CC(O)C1c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C17H13FIN3O2S/c18-11-6-9(19)3-4-12(11)21-17-14(15-13(24)7-22(15)8-23)10-2-1-5-20-16(10)25-17/h1-6,8,13,15,21,24H,7H2
InChIKeyUMHXOHSEBNMTNR-UHFFFAOYSA-N
MW469.28 g/mol
LogP3.66
Rot. Bonds4

About 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde

2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde (PubChem CID 175942974) has the molecular formula C17H13FIN3O2S and a molecular weight of 469.28 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde
PubChem CID175942974
Molecular FormulaC17H13FIN3O2S
Molecular Weight469.28 g/mol
Exact Mass468.98
IUPAC Name2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde
SMILESO=CN1CC(O)C1c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C17H13FIN3O2S/c18-11-6-9(19)3-4-12(11)21-17-14(15-13(24)7-22(15)8-23)10-2-1-5-20-16(10)25-17/h1-6,8,13,15,21,24H,7H2
InChIKeyUMHXOHSEBNMTNR-UHFFFAOYSA-N
XLogP3.66
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde?
The IUPAC name of 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde (CID 175942974) is 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde.
What is the SMILES notation for 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde?
The canonical SMILES for 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde is O=CN1CC(O)C1c1c(Nc2ccc(I)cc2F)sc2ncccc12.
What is the InChIKey of 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde?
The InChIKey is UMHXOHSEBNMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FIN3O2S/c18-11-6-9(19)3-4-12(11)21-17-14(15-13(24)7-22(15)8-23)10-2-1-5-20-16(10)25-17/h1-6,8,13,15,21,24H,7H2.
What are the key properties of 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde?
2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde has a molecular weight of 469.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde is sourced from PubChem (CID 175942974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).