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

C34H31FN4O4S — CID 58207626

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

3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide (PubChem CID 58207626) has the molecular formula C34H31FN4O4S and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide
• PubChem CID: 58207626
• Molecular Formula: C34H31FN4O4S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.21
• IUPAC Name: 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C34H31FN4O4S/c1-2-11-37-19-23-6-8-28(39-20-23)32-18-29-33(44-32)31(10-12-38-29)43-30-9-7-22(16-27(30)35)15-26(41)17-25(40)14-21-4-3-5-24(13-21)34(36)42/h3-10,12-13,16,18,20,37H,2,11,14-15,17,19H2,1H3,(H2,36,42)
• InChIKey: WJFVHBZSRUVMHH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide (CID 58207626) is 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide.

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

The canonical SMILES for 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1.

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

The InChIKey is WJFVHBZSRUVMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4S/c1-2-11-37-19-23-6-8-28(39-20-23)32-18-29-33(44-32)31(10-12-38-29)43-30-9-7-22(16-27(30)35)15-26(41)17-25(40)14-21-4-3-5-24(13-21)34(36)42/h3-10,12-13,16,18,20,37H,2,11,14-15,17,19H2,1H3,(H2,36,42).

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

3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide has a molecular weight of 610.71 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide is sourced from PubChem (CID 58207626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).