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

C27H28N4O2S2 — CID 3651338

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

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3651338) 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)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3651338
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C27H28N4O2S2/c1-2-3-4-8-15-31-26(33)22(35-27(31)34)17-21-24(28-23-12-7-9-14-30(23)25(21)32)29-16-13-19-10-5-6-11-20(19)18-29/h5-7,9-12,14,17H,2-4,8,13,15-16,18H2,1H3
• InChIKey: YXPJFMLPGOIILA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.04
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)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3651338) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S.

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

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

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

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 504.68 g/mol, XLogP of 5.04, 7 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)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3651338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).