7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione

C22H25N3O2S2 — CID 3879441

About 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione

7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 3879441) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione
• PubChem CID: 3879441
• Molecular Formula: C22H25N3O2S2
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.14
• IUPAC Name: 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione
• SMILES: CCCSc1nnc(N2C(=O)CC(c3ccccc3)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C22H25N3O2S2/c1-4-10-28-21-24-23-20(29-21)25-16-12-22(2,3)13-17(26)19(16)15(11-18(25)27)14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3
• InChIKey: NLIFCNUNWPYLPG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 63.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?

The IUPAC name of 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 3879441) is 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione.

What is the SMILES notation for 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?

The canonical SMILES for 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione is CCCSc1nnc(N2C(=O)CC(c3ccccc3)C3=C2CC(C)(C)CC3=O)s1.

What is the InChIKey of 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?

The InChIKey is NLIFCNUNWPYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-10-28-21-24-23-20(29-21)25-16-12-22(2,3)13-17(26)19(16)15(11-18(25)27)14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3.

What are the key properties of 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?

7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 427.60 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-4-phenyl-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 3879441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).