cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

C28H28FN3O3S — CID 58207645

About cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (PubChem CID 58207645) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• PubChem CID: 58207645
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OC5CCC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C28H28FN3O3S/c1-2-11-30-16-19-6-8-22(32-17-19)26-15-23-28(36-26)25(10-12-31-23)35-24-9-7-18(13-21(24)29)14-27(33)34-20-4-3-5-20/h6-10,12-13,15,17,20,30H,2-5,11,14,16H2,1H3
• InChIKey: NXUKDFNUQQULSZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The IUPAC name of cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (CID 58207645) is cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

What is the SMILES notation for cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The canonical SMILES for cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OC5CCC5)cc4F)c3s2)nc1.

What is the InChIKey of cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The InChIKey is NXUKDFNUQQULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-2-11-30-16-19-6-8-22(32-17-19)26-15-23-28(36-26)25(10-12-31-23)35-24-9-7-18(13-21(24)29)14-27(33)34-20-4-3-5-20/h6-10,12-13,15,17,20,30H,2-5,11,14,16H2,1H3.

What are the key properties of cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate has a molecular weight of 505.62 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is sourced from PubChem (CID 58207645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).