5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde

C23H19F2N3O3S — CID 88946500

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde (PubChem CID 88946500) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde
• PubChem CID: 88946500
• Molecular Formula: C23H19F2N3O3S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.11
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde
• SMILES: Cc1noc(-c2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C=O)cc2)n1
• InChI: InChI=1S/C23H19F2N3O3S/c1-12-26-21(31-28-12)13-4-6-16(7-5-13)27-22-14(11-29)8-19(32-22)20-17(24)9-15(10-18(20)25)23(2,3)30/h4-11,27,30H,1-3H3
• InChIKey: LOYFKJGZKTXHHP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde (CID 88946500) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde is Cc1noc(-c2ccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C=O)cc2)n1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde?

The InChIKey is LOYFKJGZKTXHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c1-12-26-21(31-28-12)13-4-6-16(7-5-13)27-22-14(11-29)8-19(32-22)20-17(24)9-15(10-18(20)25)23(2,3)30/h4-11,27,30H,1-3H3.

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde has a molecular weight of 455.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]thiophene-3-carbaldehyde is sourced from PubChem (CID 88946500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).