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

C26H23FN4O4S2 — CID 19733325

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19733325) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-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-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19733325
• Molecular Formula: C26H23FN4O4S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.11
• IUPAC Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
• InChI: InChI=1S/C26H23FN4O4S2/c1-3-13-31-21(14-35-19-7-5-4-6-8-19)29-30-26(31)37-16-22(32)28-24-23(25(33)34-2)20(15-36-24)17-9-11-18(27)12-10-17/h3-12,15H,1,13-14,16H2,2H3,(H,28,32)
• InChIKey: YQHBEOUZXZWFBT-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.43
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-(phenoxymethyl)-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-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19733325) is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC.

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

The InChIKey is YQHBEOUZXZWFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-3-13-31-21(14-35-19-7-5-4-6-8-19)29-30-26(31)37-16-22(32)28-24-23(25(33)34-2)20(15-36-24)17-9-11-18(27)12-10-17/h3-12,15H,1,13-14,16H2,2H3,(H,28,32).

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.43, 11 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-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).