ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate

C21H23F3N8O4S — CID 58333867

About ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate

ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate (PubChem CID 58333867) has the molecular formula C21H23F3N8O4S and a molecular weight of 540.53 g/mol. Its IUPAC name is ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate
• PubChem CID: 58333867
• Molecular Formula: C21H23F3N8O4S
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.15
• IUPAC Name: ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)NNC(=O)CC(=O)OCC)nc2s1
• InChI: InChI=1S/C21H23F3N8O4S/c1-3-5-11-8-12-17(31-6-7-32-13(10-31)27-30-20(32)21(22,23)24)25-16(26-19(12)37-11)18(35)29-28-14(33)9-15(34)36-4-2/h8H,3-7,9-10H2,1-2H3,(H,28,33)(H,29,35)
• InChIKey: QBQLDLZOMWWYTM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate?

The IUPAC name of ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate (CID 58333867) is ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate.

What is the SMILES notation for ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate?

The canonical SMILES for ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)NNC(=O)CC(=O)OCC)nc2s1.

What is the InChIKey of ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate?

The InChIKey is QBQLDLZOMWWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O4S/c1-3-5-11-8-12-17(31-6-7-32-13(10-31)27-30-20(32)21(22,23)24)25-16(26-19(12)37-11)18(35)29-28-14(33)9-15(34)36-4-2/h8H,3-7,9-10H2,1-2H3,(H,28,33)(H,29,35).

What are the key properties of ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate?

ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate has a molecular weight of 540.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-oxo-3-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]hydrazinyl]propanoate is sourced from PubChem (CID 58333867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).