4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid

C₂₇H₂₅N₃O₃S — CID 143331766

About 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid

4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid (PubChem CID 143331766) has the molecular formula C₂₇H₂₅N₃O₃S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
• PubChem CID: 143331766
• Molecular Formula: C₂₇H₂₅N₃O₃S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
• SMILES: CCc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)nc(Nc2ccc(CC=O)cc2)c1CC
• InChI: InChI=1S/C27H25N3O3S/c1-3-21-22(4-2)29-26(30-25(21)28-20-11-5-17(6-12-20)15-16-31)24-14-13-23(34-24)18-7-9-19(10-8-18)27(32)33/h5-14,16H,3-4,15H2,1-2H3,(H,32,33)(H,28,29,30)
• InChIKey: COCDXMWARXLCPK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid?

The IUPAC name of 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid (CID 143331766) is 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid is CCc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)nc(Nc2ccc(CC=O)cc2)c1CC.

What is the InChIKey of 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid?

The InChIKey is COCDXMWARXLCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-3-21-22(4-2)29-26(30-25(21)28-20-11-5-17(6-12-20)15-16-31)24-14-13-23(34-24)18-7-9-19(10-8-18)27(32)33/h5-14,16H,3-4,15H2,1-2H3,(H,32,33)(H,28,29,30).

What are the key properties of 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid?

4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 143331766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143331766 — identifiers, structure, computed properties (public domain)

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