2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione

C23H18N8O3S — CID 177159090

About 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 177159090) has the molecular formula C23H18N8O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 177159090
• Molecular Formula: C23H18N8O3S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
• SMILES: Cc1nnc2sc(CCn3c(CCN4C(=O)c5ccccc5C4=O)nc4ncccc4c3=O)nn12
• InChI: InChI=1S/C23H18N8O3S/c1-13-26-27-23-31(13)28-18(35-23)9-12-29-17(25-19-16(22(29)34)7-4-10-24-19)8-11-30-20(32)14-5-2-3-6-15(14)21(30)33/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: PWTUAPGNJOABIL-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 128.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (CID 177159090) is 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is Cc1nnc2sc(CCn3c(CCN4C(=O)c5ccccc5C4=O)nc4ncccc4c3=O)nn12.

What is the InChIKey of 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?

The InChIKey is PWTUAPGNJOABIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O3S/c1-13-26-27-23-31(13)28-18(35-23)9-12-29-17(25-19-16(22(29)34)7-4-10-24-19)8-11-30-20(32)14-5-2-3-6-15(14)21(30)33/h2-7,10H,8-9,11-12H2,1H3.

What are the key properties of 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?

2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 486.52 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 177159090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).