tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate

C23H24FIN4O3S — CID 68918287

IUPACtert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C23H24FIN4O3S/c1-23(2,3)32-22(31)27-10-13-11-29(12-13)21(30)18-15-5-4-8-26-19(15)33-20(18)28-17-7-6-14(25)9-16(17)24/h4-9,13,28H,10-12H2,1-3H3,(H,27,31)
InChIKeyDPWPUFFDTIQIKT-UHFFFAOYSA-N
MW582.44 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate (PubChem CID 68918287) has the molecular formula C23H24FIN4O3S and a molecular weight of 582.44 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
PubChem CID68918287
Molecular FormulaC23H24FIN4O3S
Molecular Weight582.44 g/mol
Exact Mass582.06
IUPAC Nametert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C23H24FIN4O3S/c1-23(2,3)32-22(31)27-10-13-11-29(12-13)21(30)18-15-5-4-8-26-19(15)33-20(18)28-17-7-6-14(25)9-16(17)24/h4-9,13,28H,10-12H2,1-3H3,(H,27,31)
InChIKeyDPWPUFFDTIQIKT-UHFFFAOYSA-N
XLogP5.38
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 55.38
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 tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate (CID 68918287) is tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is DPWPUFFDTIQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FIN4O3S/c1-23(2,3)32-22(31)27-10-13-11-29(12-13)21(30)18-15-5-4-8-26-19(15)33-20(18)28-17-7-6-14(25)9-16(17)24/h4-9,13,28H,10-12H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 582.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68918287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).