ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate

C24H25IN2O5S — CID 2947496

About ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 2947496) has the molecular formula C24H25IN2O5S and a molecular weight of 580.44 g/mol. Its IUPAC name is ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 2947496
• Molecular Formula: C24H25IN2O5S
• Molecular Weight: 580.44 g/mol
• Exact Mass: 580.05
• IUPAC Name: ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC
• InChI: InChI=1S/C24H25IN2O5S/c1-4-30-18-12-16(11-17(25)23(18)32-13-19(29)31-5-2)22-20(14(3)28)21(26-24(33)27-22)15-9-7-6-8-10-15/h6-12,22H,4-5,13H2,1-3H3,(H2,26,27,33)
• InChIKey: WVXIKFMMEFHBAL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate (CID 2947496) is ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC.

What is the InChIKey of ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate?

The InChIKey is WVXIKFMMEFHBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O5S/c1-4-30-18-12-16(11-17(25)23(18)32-13-19(29)31-5-2)22-20(14(3)28)21(26-24(33)27-22)15-9-7-6-8-10-15/h6-12,22H,4-5,13H2,1-3H3,(H2,26,27,33).

What are the key properties of ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate?

ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 580.44 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 2947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).