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

C18H16FIN4OS — CID 68915728

IUPAC[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
SMILESNCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C18H16FIN4OS/c19-13-6-11(20)3-4-14(13)23-17-15(12-2-1-5-22-16(12)26-17)18(25)24-8-10(7-21)9-24/h1-6,10,23H,7-9,21H2
InChIKeyDJIBEZXMCYNIQJ-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.81
Rot. Bonds4

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

[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone (PubChem CID 68915728) has the molecular formula C18H16FIN4OS and a molecular weight of 482.32 g/mol. Its IUPAC name is [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
PubChem CID68915728
Molecular FormulaC18H16FIN4OS
Molecular Weight482.32 g/mol
Exact Mass482.01
IUPAC Name[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
SMILESNCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C18H16FIN4OS/c19-13-6-11(20)3-4-14(13)23-17-15(12-2-1-5-22-16(12)26-17)18(25)24-8-10(7-21)9-24/h1-6,10,23H,7-9,21H2
InChIKeyDJIBEZXMCYNIQJ-UHFFFAOYSA-N
XLogP3.81
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone (CID 68915728) is [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone is NCC1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The InChIKey is DJIBEZXMCYNIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN4OS/c19-13-6-11(20)3-4-14(13)23-17-15(12-2-1-5-22-16(12)26-17)18(25)24-8-10(7-21)9-24/h1-6,10,23H,7-9,21H2.
What are the key properties of [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
[3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone has a molecular weight of 482.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)azetidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68915728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).