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

C28H30FN5O2S2 — CID 123474695

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

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione (PubChem CID 123474695) has the molecular formula C28H30FN5O2S2 and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione
• PubChem CID: 123474695
• Molecular Formula: C28H30FN5O2S2
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione
• SMILES: CCCN1CCN(c2ccc(Oc3ccnc4cc(-c5ccc(CNCCOC)cn5)sc34)c(F)c2)C1=S
• InChI: InChI=1S/C28H30FN5O2S2/c1-3-11-33-12-13-34(28(33)37)20-5-7-24(21(29)15-20)36-25-8-9-31-23-16-26(38-27(23)25)22-6-4-19(18-32-22)17-30-10-14-35-2/h4-9,15-16,18,30H,3,10-14,17H2,1-2H3
• InChIKey: STSVIJLZXJFMIB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione (CID 123474695) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione is CCCN1CCN(c2ccc(Oc3ccnc4cc(-c5ccc(CNCCOC)cn5)sc34)c(F)c2)C1=S.

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

The InChIKey is STSVIJLZXJFMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S2/c1-3-11-33-12-13-34(28(33)37)20-5-7-24(21(29)15-20)36-25-8-9-31-23-16-26(38-27(23)25)22-6-4-19(18-32-22)17-30-10-14-35-2/h4-9,15-16,18,30H,3,10-14,17H2,1-2H3.

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

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione has a molecular weight of 551.71 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylimidazolidine-2-thione is sourced from PubChem (CID 123474695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).