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

C30H32FN3O3S — CID 58207647

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

cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (PubChem CID 58207647) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• PubChem CID: 58207647
• Molecular Formula: C30H32FN3O3S
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.21
• IUPAC Name: cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OC5CCCCC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C30H32FN3O3S/c1-2-13-32-18-21-8-10-24(34-19-21)28-17-25-30(38-28)27(12-14-33-25)37-26-11-9-20(15-23(26)31)16-29(35)36-22-6-4-3-5-7-22/h8-12,14-15,17,19,22,32H,2-7,13,16,18H2,1H3
• InChIKey: LTXWSGKQHAZOBV-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	7.21
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 cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The IUPAC name of cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (CID 58207647) is cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

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

The canonical SMILES for cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OC5CCCCC5)cc4F)c3s2)nc1.

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

The InChIKey is LTXWSGKQHAZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-2-13-32-18-21-8-10-24(34-19-21)28-17-25-30(38-28)27(12-14-33-25)37-26-11-9-20(15-23(26)31)16-29(35)36-22-6-4-3-5-7-22/h8-12,14-15,17,19,22,32H,2-7,13,16,18H2,1H3.

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

cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate has a molecular weight of 533.67 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is sourced from PubChem (CID 58207647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).