5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28N4O2S2 — CID 4557958

About 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4557958) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4557958
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C27H28N4O2S2/c1-3-4-7-13-31-26(33)22(35-27(31)34)16-21-24(28-23-18(2)9-8-14-30(23)25(21)32)29-15-12-19-10-5-6-11-20(19)17-29/h5-6,8-11,14,16H,3-4,7,12-13,15,17H2,1-2H3
• InChIKey: NYYWXWLACUCNRK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4557958) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NYYWXWLACUCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-3-4-7-13-31-26(33)22(35-27(31)34)16-21-24(28-23-18(2)9-8-14-30(23)25(21)32)29-15-12-19-10-5-6-11-20(19)17-29/h5-6,8-11,14,16H,3-4,7,12-13,15,17H2,1-2H3.

What are the key properties of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 504.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4557958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).