1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C26H26FN5O5S2 — CID 67048272

About 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67048272) has the molecular formula C26H26FN5O5S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 67048272
• Molecular Formula: C26H26FN5O5S2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.14
• IUPAC Name: 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NS(=O)(=O)C5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C26H26FN5O5S2/c1-36-11-10-28-14-16-2-6-20(30-15-16)24-13-21-25(38-24)23(8-9-29-21)37-22-7-3-17(12-19(22)27)31-26(33)32-39(34,35)18-4-5-18/h2-3,6-9,12-13,15,18,28H,4-5,10-11,14H2,1H3,(H2,31,32,33)
• InChIKey: HSJBCPMTUGRXNH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67048272) is 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NS(=O)(=O)C5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is HSJBCPMTUGRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S2/c1-36-11-10-28-14-16-2-6-20(30-15-16)24-13-21-25(38-24)23(8-9-29-21)37-22-7-3-17(12-19(22)27)31-26(33)32-39(34,35)18-4-5-18/h2-3,6-9,12-13,15,18,28H,4-5,10-11,14H2,1H3,(H2,31,32,33).

What are the key properties of 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 571.66 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfonyl-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67048272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).