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

C30H34N4O2S2 — CID 4699656

About 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4699656) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 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-(2-ethylhexyl)-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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4699656
• Molecular Formula: C30H34N4O2S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.21
• IUPAC Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C30H34N4O2S2/c1-4-6-11-21(5-2)18-34-29(36)25(38-30(34)37)17-24-27(31-26-20(3)10-9-15-33(26)28(24)35)32-16-14-22-12-7-8-13-23(22)19-32/h7-10,12-13,15,17,21H,4-6,11,14,16,18-19H2,1-3H3
• InChIKey: YJKMBECEAAAMMY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.98
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': '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-(2-ethylhexyl)-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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4699656) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-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-(2-ethylhexyl)-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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YJKMBECEAAAMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c1-4-6-11-21(5-2)18-34-29(36)25(38-30(34)37)17-24-27(31-26-20(3)10-9-15-33(26)28(24)35)32-16-14-22-12-7-8-13-23(22)19-32/h7-10,12-13,15,17,21H,4-6,11,14,16,18-19H2,1-3H3.

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-(2-ethylhexyl)-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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 546.76 g/mol, XLogP of 5.98, 8 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-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4699656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).