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

C31H28N4O4S2 — CID 1283905

About 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1283905) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1283905
• Molecular Formula: C31H28N4O4S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.16
• IUPAC Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3c(N4CCc5ccccc5C4)nc4ccccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C31H28N4O4S2/c1-38-24-11-10-20(17-25(24)39-2)12-16-35-30(37)26(41-31(35)40)18-23-28(32-27-9-5-6-14-34(27)29(23)36)33-15-13-21-7-3-4-8-22(21)19-33/h3-11,14,17-18H,12-13,15-16,19H2,1-2H3
• InChIKey: PNNQCZORTLMSHR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1283905) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3c(N4CCc5ccccc5C4)nc4ccccn4c3=O)SC2=S)cc1OC.

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

The InChIKey is PNNQCZORTLMSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c1-38-24-11-10-20(17-25(24)39-2)12-16-35-30(37)26(41-31(35)40)18-23-28(32-27-9-5-6-14-34(27)29(23)36)33-15-13-21-7-3-4-8-22(21)19-33/h3-11,14,17-18H,12-13,15-16,19H2,1-2H3.

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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 584.72 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1283905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).