4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid

C27H29N3O4S — CID 143331746

About 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid

4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 143331746) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 143331746
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
• SMILES: C=C(/C=C\C(=C/C)OC)Oc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(C(=O)O)cc3)n2)s1
• InChI: InChI=1S/C27H29N3O4S/c1-6-20(33-5)14-9-17(4)34-24-16-15-23(35-24)26-29-22(8-3)21(7-2)25(30-26)28-19-12-10-18(11-13-19)27(31)32/h6,9-16H,4,7-8H2,1-3,5H3,(H,31,32)(H,28,29,30)/b14-9-,20-6+
• InChIKey: CEVOBOMHCNJBFK-IYDXNWEYSA-N
• XLogP: 6.77
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid?

The IUPAC name of 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid (CID 143331746) is 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid?

The canonical SMILES for 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid is C=C(/C=C\C(=C/C)OC)Oc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(C(=O)O)cc3)n2)s1.

What is the InChIKey of 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid?

The InChIKey is CEVOBOMHCNJBFK-IYDXNWEYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-6-20(33-5)14-9-17(4)34-24-16-15-23(35-24)26-29-22(8-3)21(7-2)25(30-26)28-19-12-10-18(11-13-19)27(31)32/h6,9-16H,4,7-8H2,1-3,5H3,(H,31,32)(H,28,29,30)/b14-9-,20-6+.

What are the key properties of 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid?

4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 491.61 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 143331746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).