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

C33H30FN5O4S — CID 158131673

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

1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one (PubChem CID 158131673) has the molecular formula C33H30FN5O4S and a molecular weight of 611.70 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one
• PubChem CID: 158131673
• Molecular Formula: C33H30FN5O4S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.20
• IUPAC Name: 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H30FN5O4S/c1-42-16-13-35-20-23-7-9-26(37-21-23)30-19-27-32(44-30)29(11-12-36-27)43-28-10-8-22(17-25(28)34)18-31(40)39-15-14-38(33(39)41)24-5-3-2-4-6-24/h2-12,17,19,21,35H,13-16,18,20H2,1H3
• InChIKey: GBPOECMJZHDQHG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	6.04
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 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one?

The IUPAC name of 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one (CID 158131673) is 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one.

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

The canonical SMILES for 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)nc1.

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

The InChIKey is GBPOECMJZHDQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O4S/c1-42-16-13-35-20-23-7-9-26(37-21-23)30-19-27-32(44-30)29(11-12-36-27)43-28-10-8-22(17-25(28)34)18-31(40)39-15-14-38(33(39)41)24-5-3-2-4-6-24/h2-12,17,19,21,35H,13-16,18,20H2,1H3.

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

1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one has a molecular weight of 611.70 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one is sourced from PubChem (CID 158131673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).