ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate

C25H28ClN3O5S — CID 2962545

About ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate

ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate (PubChem CID 2962545) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate
• PubChem CID: 2962545
• Molecular Formula: C25H28ClN3O5S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.14
• IUPAC Name: ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1cc(Cl)c(C2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C25H28ClN3O5S/c1-5-33-24(31)15(3)34-20-12-18(26)17(11-19(20)32-4)22-21(14(2)28-25(35)29-22)23(30)27-13-16-9-7-6-8-10-16/h6-12,15,22H,5,13H2,1-4H3,(H,27,30)(H2,28,29,35)
• InChIKey: OIKXLYHYPUHWIQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate (CID 2962545) is ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Cl)c(C2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC.

What is the InChIKey of ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate?

The InChIKey is OIKXLYHYPUHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-5-33-24(31)15(3)34-20-12-18(26)17(11-19(20)32-4)22-21(14(2)28-25(35)29-22)23(30)27-13-16-9-7-6-8-10-16/h6-12,15,22H,5,13H2,1-4H3,(H,27,30)(H2,28,29,35).

What are the key properties of ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate?

ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate has a molecular weight of 518.04 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 2962545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).