3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine

C16H14FIN4O2S2 — CID 25205275

IUPAC3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
SMILESNC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C16H14FIN4O2S2/c17-12-6-9(18)3-4-13(12)21-16-14(11-2-1-5-20-15(11)25-16)26(23,24)22-7-10(19)8-22/h1-6,10,21H,7-8,19H2
InChIKeyKHZWZIWAXNBZMN-UHFFFAOYSA-N
MW504.35 g/mol
LogP3.12
Rot. Bonds4

About 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine

3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine (PubChem CID 25205275) has the molecular formula C16H14FIN4O2S2 and a molecular weight of 504.35 g/mol. Its IUPAC name is 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine.

Molecular Properties

Compound Name3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
PubChem CID25205275
Molecular FormulaC16H14FIN4O2S2
Molecular Weight504.35 g/mol
Exact Mass503.96
IUPAC Name3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
SMILESNC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C16H14FIN4O2S2/c17-12-6-9(18)3-4-13(12)21-16-14(11-2-1-5-20-15(11)25-16)26(23,24)22-7-10(19)8-22/h1-6,10,21H,7-8,19H2
InChIKeyKHZWZIWAXNBZMN-UHFFFAOYSA-N
XLogP3.12
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The IUPAC name of 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine (CID 25205275) is 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine.
What is the SMILES notation for 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The canonical SMILES for 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine is NC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The InChIKey is KHZWZIWAXNBZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN4O2S2/c17-12-6-9(18)3-4-13(12)21-16-14(11-2-1-5-20-15(11)25-16)26(23,24)22-7-10(19)8-22/h1-6,10,21H,7-8,19H2.
What are the key properties of 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine has a molecular weight of 504.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoazetidin-1-yl)sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine is sourced from PubChem (CID 25205275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).