3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol

C17H16FIN4O3S2 — CID 25205107

IUPAC3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol
SMILESNCC1(O)CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C17H16FIN4O3S2/c18-12-6-10(19)3-4-13(12)22-16-14(11-2-1-5-21-15(11)27-16)28(25,26)23-8-17(24,7-20)9-23/h1-6,22,24H,7-9,20H2
InChIKeyMUVSPLVSGTVDIV-UHFFFAOYSA-N
MW534.38 g/mol
LogP2.48
Rot. Bonds5

About 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol

3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol (PubChem CID 25205107) has the molecular formula C17H16FIN4O3S2 and a molecular weight of 534.38 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol
PubChem CID25205107
Molecular FormulaC17H16FIN4O3S2
Molecular Weight534.38 g/mol
Exact Mass533.97
IUPAC Name3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol
SMILESNCC1(O)CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C17H16FIN4O3S2/c18-12-6-10(19)3-4-13(12)22-16-14(11-2-1-5-21-15(11)27-16)28(25,26)23-8-17(24,7-20)9-23/h1-6,22,24H,7-9,20H2
InChIKeyMUVSPLVSGTVDIV-UHFFFAOYSA-N
XLogP2.48
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol?
The IUPAC name of 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol (CID 25205107) is 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol.
What is the SMILES notation for 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol?
The canonical SMILES for 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol is NCC1(O)CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol?
The InChIKey is MUVSPLVSGTVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FIN4O3S2/c18-12-6-10(19)3-4-13(12)22-16-14(11-2-1-5-21-15(11)27-16)28(25,26)23-8-17(24,7-20)9-23/h1-6,22,24H,7-9,20H2.
What are the key properties of 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol?
3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol has a molecular weight of 534.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-ol is sourced from PubChem (CID 25205107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).