3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

C83H72F3N15O13S3 — CID 157430248

About 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 157430248) has the molecular formula C83H72F3N15O13S3 and a molecular weight of 1640.78 g/mol. Its IUPAC name is 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

Molecular Properties

• Compound Name: 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
• PubChem CID: 157430248
• Molecular Formula: C83H72F3N15O13S3
• Molecular Weight: 1640.78 g/mol
• Exact Mass: 1639.45
• IUPAC Name: 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
• SMILES: COCCn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.COCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1)Nc1ccccc1.O=C(O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H24FN5O4S.C27H22FN5O4S.C19H17FN4O2S.C9H9NO3/c1-37-12-11-34-16-22(31-17-34)25-14-21-28(39-25)24(9-10-30-21)38-23-8-7-19(13-20(23)29)33-27(36)15-26(35)32-18-5-3-2-4-6-18;28-19-12-18(32-26(36)14-25(35)31-17-4-2-1-3-5-17)6-7-22(19)37-23-8-9-29-20-13-24(38-27(20)23)21-15-33(10-11-34)16-30-21;1-25-7-6-24-10-15(23-11-24)18-9-14-19(27-18)17(4-5-22-14)26-16-3-2-12(21)8-13(16)20;11-8(6-9(12)13)10-7-4-2-1-3-5-7/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,33,36);1-9,12-13,15-16,34H,10-11,14H2,(H,31,35)(H,32,36);2-5,8-11H,6-7,21H2,1H3;1-5H,6H2,(H,10,11)(H,12,13)
• InChIKey: BQLCBOTWKTXWGL-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 367.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.78
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?

The IUPAC name of 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 157430248) is 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

What is the SMILES notation for 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?

The canonical SMILES for 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is COCCn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.COCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1)Nc1ccccc1.O=C(O)CC(=O)Nc1ccccc1.

What is the InChIKey of 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?

The InChIKey is BQLCBOTWKTXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S.C27H22FN5O4S.C19H17FN4O2S.C9H9NO3/c1-37-12-11-34-16-22(31-17-34)25-14-21-28(39-25)24(9-10-30-21)38-23-8-7-19(13-20(23)29)33-27(36)15-26(35)32-18-5-3-2-4-6-18;28-19-12-18(32-26(36)14-25(35)31-17-4-2-1-3-5-17)6-7-22(19)37-23-8-9-29-20-13-24(38-27(20)23)21-15-33(10-11-34)16-30-21;1-25-7-6-24-10-15(23-11-24)18-9-14-19(27-18)17(4-5-22-14)26-16-3-2-12(21)8-13(16)20;11-8(6-9(12)13)10-7-4-2-1-3-5-7/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,33,36);1-9,12-13,15-16,34H,10-11,14H2,(H,31,35)(H,32,36);2-5,8-11H,6-7,21H2,1H3;1-5H,6H2,(H,10,11)(H,12,13).

What are the key properties of 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?

3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 1640.78 g/mol, XLogP of 16.18, 28 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-3-oxopropanoic acid;N'-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide;3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyaniline;N'-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 157430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).