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

C23H21FN4O4S2 — CID 19724498

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19724498) has the molecular formula C23H21FN4O4S2 and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19724498
• Molecular Formula: C23H21FN4O4S2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.10
• IUPAC Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccco2)n1C(C)C
• InChI: InChI=1S/C23H21FN4O4S2/c1-13(2)28-20(17-5-4-10-32-17)26-27-23(28)34-12-18(29)25-21-19(22(30)31-3)16(11-33-21)14-6-8-15(24)9-7-14/h4-11,13H,12H2,1-3H3,(H,25,29)
• InChIKey: BBUSLSUTOYJJLB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.50
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 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19724498) is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccco2)n1C(C)C.

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

The InChIKey is BBUSLSUTOYJJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S2/c1-13(2)28-20(17-5-4-10-32-17)26-27-23(28)34-12-18(29)25-21-19(22(30)31-3)16(11-33-21)14-6-8-15(24)9-7-14/h4-11,13H,12H2,1-3H3,(H,25,29).

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 5.50, 8 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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19724498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).