2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H15N7O3S2 — CID 4965542

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4965542) has the molecular formula C14H15N7O3S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 4965542
• Molecular Formula: C14H15N7O3S2
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.07
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C14H15N7O3S2/c1-4-5-25-13-18-17-12(26-13)16-8(22)6-21-7-15-10-9(21)11(23)20(3)14(24)19(10)2/h4,7H,1,5-6H2,2-3H3,(H,16,17,22)
• InChIKey: JMNSGUFKLFBMTC-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4965542) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is JMNSGUFKLFBMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3S2/c1-4-5-25-13-18-17-12(26-13)16-8(22)6-21-7-15-10-9(21)11(23)20(3)14(24)19(10)2/h4,7H,1,5-6H2,2-3H3,(H,16,17,22).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4965542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).