tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid

C21H22FIN4O4S2 — CID 25205274

IUPACtert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C21H22FIN4O4S2/c1-21(2,3)27(20(28)29)13-10-26(11-13)33(30,31)17-14-5-4-8-24-18(14)32-19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,28,29)
InChIKeyHMTZXRZOKVSTBY-UHFFFAOYSA-N
MW604.47 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid

tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid (PubChem CID 25205274) has the molecular formula C21H22FIN4O4S2 and a molecular weight of 604.47 g/mol. Its IUPAC name is tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
PubChem CID25205274
Molecular FormulaC21H22FIN4O4S2
Molecular Weight604.47 g/mol
Exact Mass604.01
IUPAC Nametert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C21H22FIN4O4S2/c1-21(2,3)27(20(28)29)13-10-26(11-13)33(30,31)17-14-5-4-8-24-18(14)32-19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,28,29)
InChIKeyHMTZXRZOKVSTBY-UHFFFAOYSA-N
XLogP4.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid 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 tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid (CID 25205274) is tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?
The InChIKey is HMTZXRZOKVSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O4S2/c1-21(2,3)27(20(28)29)13-10-26(11-13)33(30,31)17-14-5-4-8-24-18(14)32-19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?
tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid has a molecular weight of 604.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid is sourced from PubChem (CID 25205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).