ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H14N6O4S3 — CID 137025257

About ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 137025257) has the molecular formula C12H14N6O4S3 and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 137025257
• Molecular Formula: C12H14N6O4S3
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.02
• IUPAC Name: ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1
• InChI: InChI=1S/C12H14N6O4S3/c1-2-22-9(21)5-24-12-18-17-11(25-12)16-8(20)4-23-10-14-6(13)3-7(19)15-10/h3H,2,4-5H2,1H3,(H,16,17,20)(H3,13,14,15,19)
• InChIKey: BUDCPXGPADCANG-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 137025257) is ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

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

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

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

The InChIKey is BUDCPXGPADCANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4S3/c1-2-22-9(21)5-24-12-18-17-11(25-12)16-8(20)4-23-10-14-6(13)3-7(19)15-10/h3H,2,4-5H2,1H3,(H,16,17,20)(H3,13,14,15,19).

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

ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 402.48 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 137025257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).