2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H25N7O2S3 — CID 78262534

About 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 78262534) has the molecular formula C19H25N7O2S3 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 78262534
• Molecular Formula: C19H25N7O2S3
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.12
• IUPAC Name: 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CSC2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)s1
• InChI: InChI=1S/C19H25N7O2S3/c1-4-29-19-25-24-18(31-19)21-14(27)9-30-17-22-15-13(16(28)23-17)8-20-26(15)12-6-5-10(2)11(3)7-12/h5-7,13,15,17,20,22H,4,8-9H2,1-3H3,(H,23,28)(H,21,24,27)
• InChIKey: PHBCQYLUINDGTK-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 78262534) is 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSC2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)s1.

What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is PHBCQYLUINDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S3/c1-4-29-19-25-24-18(31-19)21-14(27)9-30-17-22-15-13(16(28)23-17)8-20-26(15)12-6-5-10(2)11(3)7-12/h5-7,13,15,17,20,22H,4,8-9H2,1-3H3,(H,23,28)(H,21,24,27).

What are the key properties of 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 479.66 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 78262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).