ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate

C18H20N4O5S2 — CID 4794545

About ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 4794545) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 4794545
• Molecular Formula: C18H20N4O5S2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.09
• IUPAC Name: ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(NCCOC)s1
• InChI: InChI=1S/C18H20N4O5S2/c1-3-26-16(24)15-14(11-6-4-5-7-12(11)27-15)20-13(23)10-28-18-22-21-17(29-18)19-8-9-25-2/h4-7H,3,8-10H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: FDFKONUSXVNXQU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate (CID 4794545) is ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(NCCOC)s1.

What is the InChIKey of ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate?

The InChIKey is FDFKONUSXVNXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-3-26-16(24)15-14(11-6-4-5-7-12(11)27-15)20-13(23)10-28-18-22-21-17(29-18)19-8-9-25-2/h4-7H,3,8-10H2,1-2H3,(H,19,21)(H,20,23).

What are the key properties of ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate?

ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4794545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).