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

C33H29F2N5O3S2 — CID 146800270

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

2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone (PubChem CID 146800270) has the molecular formula C33H29F2N5O3S2 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone
• PubChem CID: 146800270
• Molecular Formula: C33H29F2N5O3S2
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.17
• IUPAC Name: 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccccc6F)C5=S)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H29F2N5O3S2/c1-42-15-12-36-19-22-6-8-25(38-20-22)30-18-26-32(45-30)29(10-11-37-26)43-28-9-7-21(16-24(28)35)17-31(41)40-14-13-39(33(40)44)27-5-3-2-4-23(27)34/h2-11,16,18,20,36H,12-15,17,19H2,1H3
• InChIKey: RXTKCECFWKXRQJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone?

The IUPAC name of 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone (CID 146800270) is 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccccc6F)C5=S)cc4F)c3s2)nc1.

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

The InChIKey is RXTKCECFWKXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O3S2/c1-42-15-12-36-19-22-6-8-25(38-20-22)30-18-26-32(45-30)29(10-11-37-26)43-28-9-7-21(16-24(28)35)17-31(41)40-14-13-39(33(40)44)27-5-3-2-4-23(27)34/h2-11,16,18,20,36H,12-15,17,19H2,1H3.

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

2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone has a molecular weight of 645.76 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-1-yl]ethanone is sourced from PubChem (CID 146800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).