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

C26H22ClF3N4O4S2 — CID 17304238

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17304238) has the molecular formula C26H22ClF3N4O4S2 and a molecular weight of 611.07 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17304238
• Molecular Formula: C26H22ClF3N4O4S2
• Molecular Weight: 611.07 g/mol
• Exact Mass: 610.07
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC
• InChI: InChI=1S/C26H22ClF3N4O4S2/c1-3-34-20(12-38-18-6-4-5-16(11-18)26(28,29)30)32-33-25(34)40-14-21(35)31-23-22(24(36)37-2)19(13-39-23)15-7-9-17(27)10-8-15/h4-11,13H,3,12,14H2,1-2H3,(H,31,35)
• InChIKey: LCWDIJKPTNEPHW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.07
LogP ≤ 5	6.80
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-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17304238) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC.

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

The InChIKey is LCWDIJKPTNEPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4S2/c1-3-34-20(12-38-18-6-4-5-16(11-18)26(28,29)30)32-33-25(34)40-14-21(35)31-23-22(24(36)37-2)19(13-39-23)15-7-9-17(27)10-8-15/h4-11,13H,3,12,14H2,1-2H3,(H,31,35).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 611.07 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17304238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).