methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate

C23H20FN5O4S2 — CID 89360847

About methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate

methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 89360847) has the molecular formula C23H20FN5O4S2 and a molecular weight of 513.58 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate
• PubChem CID: 89360847
• Molecular Formula: C23H20FN5O4S2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.09
• IUPAC Name: methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1
• InChI: InChI=1S/C23H20FN5O4S2/c1-29-10-9-26-22(29)18-12-15-21(35-18)17(7-8-25-15)33-16-4-3-13(11-14(16)24)27-23(34)28-19(30)5-6-20(31)32-2/h3-4,7-12H,5-6H2,1-2H3,(H2,27,28,30,34)
• InChIKey: BAHFNYWQHZFANE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate (CID 89360847) is methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1.

What is the InChIKey of methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate?

The InChIKey is BAHFNYWQHZFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S2/c1-29-10-9-26-22(29)18-12-15-21(35-18)17(7-8-25-15)33-16-4-3-13(11-14(16)24)27-23(34)28-19(30)5-6-20(31)32-2/h3-4,7-12H,5-6H2,1-2H3,(H2,27,28,30,34).

What are the key properties of methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate?

methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 513.58 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 89360847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).