ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate

C16H12FIN2O2S — CID 16678128

IUPACethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C16H12FIN2O2S/c1-2-22-16(21)13-10-4-3-7-19-14(10)23-15(13)20-12-6-5-9(18)8-11(12)17/h3-8,20H,2H2,1H3
InChIKeyWNROCVJUCGMACE-UHFFFAOYSA-N
MW442.25 g/mol
LogP4.96
Rot. Bonds4

About ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate

ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate (PubChem CID 16678128) has the molecular formula C16H12FIN2O2S and a molecular weight of 442.25 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate
PubChem CID16678128
Molecular FormulaC16H12FIN2O2S
Molecular Weight442.25 g/mol
Exact Mass441.96
IUPAC Nameethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C16H12FIN2O2S/c1-2-22-16(21)13-10-4-3-7-19-14(10)23-15(13)20-12-6-5-9(18)8-11(12)17/h3-8,20H,2H2,1H3
InChIKeyWNROCVJUCGMACE-UHFFFAOYSA-N
XLogP4.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate (CID 16678128) is ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(Nc2ccc(I)cc2F)sc2ncccc12.
What is the InChIKey of ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate?
The InChIKey is WNROCVJUCGMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIN2O2S/c1-2-22-16(21)13-10-4-3-7-19-14(10)23-15(13)20-12-6-5-9(18)8-11(12)17/h3-8,20H,2H2,1H3.
What are the key properties of ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate?
ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 442.25 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 16678128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).