3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione

C87H78F3N11O13S3 — CID 157441469

About 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione

3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione (PubChem CID 157441469) has the molecular formula C87H78F3N11O13S3 and a molecular weight of 1638.84 g/mol. Its IUPAC name is 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione.

Molecular Properties

• Compound Name: 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione
• PubChem CID: 157441469
• Molecular Formula: C87H78F3N11O13S3
• Molecular Weight: 1638.84 g/mol
• Exact Mass: 1637.49
• IUPAC Name: 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione
• SMILES: COCCn1cnc(-c2cc3c(s2)=C(Oc2ccc(N)cc2F)CCN=3)c1.COCCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)c1.O=C(CC(=O)Cc1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1)Cc1ccccc1.O=C(O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H26FN3O4S.C29H24FN3O4S.C19H19FN4O2S.C9H9NO3/c1-37-12-11-34-18-26(33-19-34)29-17-25-30(39-29)28(9-10-32-25)38-27-8-7-21(15-24(27)31)14-23(36)16-22(35)13-20-5-3-2-4-6-20;30-23-14-20(13-22(36)15-21(35)12-19-4-2-1-3-5-19)6-7-26(23)37-27-8-9-31-24-16-28(38-29(24)27)25-17-33(10-11-34)18-32-25;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/h2-10,15,17-19H,11-14,16H2,1H3;1-9,14,16-18,34H,10-13,15H2;2-3,8-11H,4-7,21H2,1H3;1-5H,6H2,(H,10,11)(H,12,13)
• InChIKey: BRSNSSJUMPMZQD-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 318.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.84
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	4
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;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione?

The IUPAC name of 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione (CID 157441469) is 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione.

What is the SMILES notation for 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione?

The canonical SMILES for 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione is COCCn1cnc(-c2cc3c(s2)=C(Oc2ccc(N)cc2F)CCN=3)c1.COCCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)c1.O=C(CC(=O)Cc1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1)Cc1ccccc1.O=C(O)CC(=O)Nc1ccccc1.

What is the InChIKey of 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione?

The InChIKey is BRSNSSJUMPMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S.C29H24FN3O4S.C19H19FN4O2S.C9H9NO3/c1-37-12-11-34-18-26(33-19-34)29-17-25-30(39-29)28(9-10-32-25)38-27-8-7-21(15-24(27)31)14-23(36)16-22(35)13-20-5-3-2-4-6-20;30-23-14-20(13-22(36)15-21(35)12-19-4-2-1-3-5-19)6-7-26(23)37-27-8-9-31-24-16-28(38-29(24)27)25-17-33(10-11-34)18-32-25;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/h2-10,15,17-19H,11-14,16H2,1H3;1-9,14,16-18,34H,10-13,15H2;2-3,8-11H,4-7,21H2,1H3;1-5H,6H2,(H,10,11)(H,12,13).

What are the key properties of 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione?

3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione has a molecular weight of 1638.84 g/mol, XLogP of 14.74, 32 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-3-oxopropanoic acid;1-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione;3-fluoro-4-[[2-[1-(2-methoxyethyl)imidazol-4-yl]-5,6-dihydrothieno[3,2-b]pyridin-7-yl]oxy]aniline;1-[3-fluoro-4-[2-[1-(2-methoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-phenylpentane-2,4-dione is sourced from PubChem (CID 157441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).