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

C23H19FN4O4S2 — CID 19724285

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19724285) has the molecular formula C23H19FN4O4S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19724285
• Molecular Formula: C23H19FN4O4S2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.08
• IUPAC Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)nnc1-c1ccco1
• InChI: InChI=1S/C23H19FN4O4S2/c1-3-10-28-20(17-5-4-11-32-17)26-27-23(28)34-13-18(29)25-21-19(22(30)31-2)16(12-33-21)14-6-8-15(24)9-7-14/h3-9,11-12H,1,10,13H2,2H3,(H,25,29)
• InChIKey: PVJZOPUZHMIENJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19724285) is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

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

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

The InChIKey is PVJZOPUZHMIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S2/c1-3-10-28-20(17-5-4-11-32-17)26-27-23(28)34-13-18(29)25-21-19(22(30)31-2)16(12-33-21)14-6-8-15(24)9-7-14/h3-9,11-12H,1,10,13H2,2H3,(H,25,29).

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19724285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).