2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

C33H32FN5O3S2 — CID 89202360

About 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 89202360) has the molecular formula C33H32FN5O3S2 and a molecular weight of 629.78 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• PubChem CID: 89202360
• Molecular Formula: C33H32FN5O3S2
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• SMILES: CCc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CNCCOC)cn4)sc23)c(F)c1
• InChI: InChI=1S/C33H32FN5O3S2/c1-3-22-6-4-5-7-23(22)16-31(40)39-33(43)38-24-9-11-28(25(34)17-24)42-29-12-13-36-27-18-30(44-32(27)29)26-10-8-21(20-37-26)19-35-14-15-41-2/h4-13,17-18,20,35H,3,14-16,19H2,1-2H3,(H2,38,39,40,43)
• InChIKey: CSZQKUITKQHGEX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
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-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 89202360) is 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is CCc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CNCCOC)cn4)sc23)c(F)c1.

What is the InChIKey of 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The InChIKey is CSZQKUITKQHGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3S2/c1-3-22-6-4-5-7-23(22)16-31(40)39-33(43)38-24-9-11-28(25(34)17-24)42-29-12-13-36-27-18-30(44-32(27)29)26-10-8-21(20-37-26)19-35-14-15-41-2/h4-13,17-18,20,35H,3,14-16,19H2,1-2H3,(H2,38,39,40,43).

What are the key properties of 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 629.78 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylphenyl)-N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 89202360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).