6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile

C20H24N4O3S2 — CID 3361646

About 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile

6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 3361646) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 3361646
• Molecular Formula: C20H24N4O3S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.13
• IUPAC Name: 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CC(C)OC(C)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C20H24N4O3S2/c1-6-24-17(23-9-11(2)27-12(3)10-23)14(13(4)15(8-21)18(24)25)7-16-19(26)22(5)20(28)29-16/h7,11-12H,6,9-10H2,1-5H3
• InChIKey: HNWMBFOBDCOHFJ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 3361646) is 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCn1c(N2CC(C)OC(C)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is HNWMBFOBDCOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-6-24-17(23-9-11(2)27-12(3)10-23)14(13(4)15(8-21)18(24)25)7-16-19(26)22(5)20(28)29-16/h7,11-12H,6,9-10H2,1-5H3.

What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 432.57 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3361646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).