ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H15N7O3S3 — CID 124537494

About ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 124537494) has the molecular formula C12H15N7O3S3 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 124537494
• Molecular Formula: C12H15N7O3S3
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.04
• IUPAC Name: ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1
• InChI: InChI=1S/C12H15N7O3S3/c1-2-22-9(21)5-24-12-19-18-11(25-12)17-8(20)4-23-10-15-6(13)3-7(14)16-10/h3H,2,4-5H2,1H3,(H,17,18,20)(H4,13,14,15,16)
• InChIKey: DINHTRDAFLOOIH-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 159.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 124537494) is ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1.

What is the InChIKey of ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is DINHTRDAFLOOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O3S3/c1-2-22-9(21)5-24-12-19-18-11(25-12)17-8(20)4-23-10-15-6(13)3-7(14)16-10/h3H,2,4-5H2,1H3,(H,17,18,20)(H4,13,14,15,16).

What are the key properties of ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 401.50 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 124537494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).