methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C22H19FN4O4S2 — CID 19724225

About methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 19724225) has the molecular formula C22H19FN4O4S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 19724225
• Molecular Formula: C22H19FN4O4S2
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.08
• IUPAC Name: methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)nnc1-c1ccco1
• InChI: InChI=1S/C22H19FN4O4S2/c1-3-27-19(16-5-4-10-31-16)25-26-22(27)33-12-17(28)24-20-18(21(29)30-2)15(11-32-20)13-6-8-14(23)9-7-13/h4-11H,3,12H2,1-2H3,(H,24,28)
• InChIKey: FUDRAKLMJQICFG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 19724225) is methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)nnc1-c1ccco1.

What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The InChIKey is FUDRAKLMJQICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S2/c1-3-27-19(16-5-4-10-31-16)25-26-22(27)33-12-17(28)24-20-18(21(29)30-2)15(11-32-20)13-6-8-14(23)9-7-13/h4-11H,3,12H2,1-2H3,(H,24,28).

What are the key properties of methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19724225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).