ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate

C21H22FIN4O4S2 — CID 25205109

IUPACethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate
SMILESCCOC(=O)CNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C21H22FIN4O4S2/c1-2-31-18(28)10-24-9-13-11-27(12-13)33(29,30)19-15-4-3-7-25-20(15)32-21(19)26-17-6-5-14(23)8-16(17)22/h3-8,13,24,26H,2,9-12H2,1H3
InChIKeyVTESYRZWECJPTC-UHFFFAOYSA-N
MW604.47 g/mol
LogP3.56
Rot. Bonds9

About ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate

ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate (PubChem CID 25205109) has the molecular formula C21H22FIN4O4S2 and a molecular weight of 604.47 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate
PubChem CID25205109
Molecular FormulaC21H22FIN4O4S2
Molecular Weight604.47 g/mol
Exact Mass604.01
IUPAC Nameethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate
SMILESCCOC(=O)CNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C21H22FIN4O4S2/c1-2-31-18(28)10-24-9-13-11-27(12-13)33(29,30)19-15-4-3-7-25-20(15)32-21(19)26-17-6-5-14(23)8-16(17)22/h3-8,13,24,26H,2,9-12H2,1H3
InChIKeyVTESYRZWECJPTC-UHFFFAOYSA-N
XLogP3.56
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate 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 ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate (CID 25205109) is ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate is CCOC(=O)CNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate?
The InChIKey is VTESYRZWECJPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O4S2/c1-2-31-18(28)10-24-9-13-11-27(12-13)33(29,30)19-15-4-3-7-25-20(15)32-21(19)26-17-6-5-14(23)8-16(17)22/h3-8,13,24,26H,2,9-12H2,1H3.
What are the key properties of ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate?
ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate has a molecular weight of 604.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]acetate is sourced from PubChem (CID 25205109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).