3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide

C34H33FN4O4S — CID 58207747

About 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide

3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide (PubChem CID 58207747) has the molecular formula C34H33FN4O4S and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide
• PubChem CID: 58207747
• Molecular Formula: C34H33FN4O4S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.22
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C34H33FN4O4S/c1-39(2)34(41)25-6-4-5-22(15-25)16-26(40)17-23-8-10-30(27(35)18-23)43-31-11-12-37-29-19-32(44-33(29)31)28-9-7-24(21-38-28)20-36-13-14-42-3/h4-12,15,18-19,21,36H,13-14,16-17,20H2,1-3H3
• InChIKey: ZBBCIQRJWYWMCK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide (CID 58207747) is 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1.

What is the InChIKey of 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

The InChIKey is ZBBCIQRJWYWMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4S/c1-39(2)34(41)25-6-4-5-22(15-25)16-26(40)17-23-8-10-30(27(35)18-23)43-31-11-12-37-29-19-32(44-33(29)31)28-9-7-24(21-38-28)20-36-13-14-42-3/h4-12,15,18-19,21,36H,13-14,16-17,20H2,1-3H3.

What are the key properties of 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide has a molecular weight of 612.73 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58207747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).