ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

C28H32N2O6S — CID 11800219

About ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (PubChem CID 11800219) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
• PubChem CID: 11800219
• Molecular Formula: C28H32N2O6S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.20
• IUPAC Name: ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
• SMILES: CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2cccc(C)c2)C(=S)N(c2cccc(C)c2)C1=O
• InChI: InChI=1S/C28H32N2O6S/c1-5-35-23(31)13-15-28(16-14-24(32)36-6-2)25(33)29(21-11-7-9-19(3)17-21)27(37)30(26(28)34)22-12-8-10-20(4)18-22/h7-12,17-18H,5-6,13-16H2,1-4H3
• InChIKey: RDDJVSLWPGTAHO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?

The IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (CID 11800219) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?

The canonical SMILES for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2cccc(C)c2)C(=S)N(c2cccc(C)c2)C1=O.

What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?

The InChIKey is RDDJVSLWPGTAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-5-35-23(31)13-15-28(16-14-24(32)36-6-2)25(33)29(21-11-7-9-19(3)17-21)27(37)30(26(28)34)22-12-8-10-20(4)18-22/h7-12,17-18H,5-6,13-16H2,1-4H3.

What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate has a molecular weight of 524.64 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 11800219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).