4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline

C22H18FN3O3S — CID 123496545

About 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline

4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline (PubChem CID 123496545) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline.

Molecular Properties

• Compound Name: 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline
• PubChem CID: 123496545
• Molecular Formula: C22H18FN3O3S
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.11
• IUPAC Name: 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline
• SMILES: Cc1c(Oc2ccnc3cc(-c4ccc(C5OCCO5)cn4)sc23)ccc(N)c1F
• InChI: InChI=1S/C22H18FN3O3S/c1-12-17(5-3-14(24)20(12)23)29-18-6-7-25-16-10-19(30-21(16)18)15-4-2-13(11-26-15)22-27-8-9-28-22/h2-7,10-11,22H,8-9,24H2,1H3
• InChIKey: YHWDUPFWGZBXOD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline?

The IUPAC name of 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline (CID 123496545) is 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline.

What is the SMILES notation for 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline?

The canonical SMILES for 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline is Cc1c(Oc2ccnc3cc(-c4ccc(C5OCCO5)cn4)sc23)ccc(N)c1F.

What is the InChIKey of 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline?

The InChIKey is YHWDUPFWGZBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-12-17(5-3-14(24)20(12)23)29-18-6-7-25-16-10-19(30-21(16)18)15-4-2-13(11-26-15)22-27-8-9-28-22/h2-7,10-11,22H,8-9,24H2,1H3.

What are the key properties of 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline?

4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline has a molecular weight of 423.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2-fluoro-3-methylaniline is sourced from PubChem (CID 123496545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).