3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid

C30H26FN5O5S — CID 58236574

About 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid

3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid (PubChem CID 58236574) has the molecular formula C30H26FN5O5S and a molecular weight of 587.63 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid
• PubChem CID: 58236574
• Molecular Formula: C30H26FN5O5S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.16
• IUPAC Name: 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(=O)O)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C30H26FN5O5S/c1-40-12-11-32-16-18-5-7-23(34-17-18)27-15-24-28(42-27)26(9-10-33-24)41-25-8-6-21(14-22(25)31)36-30(39)35-20-4-2-3-19(13-20)29(37)38/h2-10,13-15,17,32H,11-12,16H2,1H3,(H,37,38)(H2,35,36,39)
• InChIKey: MAGOBBYNISGASE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
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-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid (CID 58236574) is 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid.

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

The canonical SMILES for 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(=O)O)c5)cc4F)c3s2)nc1.

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

The InChIKey is MAGOBBYNISGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O5S/c1-40-12-11-32-16-18-5-7-23(34-17-18)27-15-24-28(42-27)26(9-10-33-24)41-25-8-6-21(14-22(25)31)36-30(39)35-20-4-2-3-19(13-20)29(37)38/h2-10,13-15,17,32H,11-12,16H2,1H3,(H,37,38)(H2,35,36,39).

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

3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid has a molecular weight of 587.63 g/mol, XLogP of 6.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 58236574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).