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

C25H23ClN4O4S2 — CID 19733254

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19733254) has the molecular formula C25H23ClN4O4S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19733254
• Molecular Formula: C25H23ClN4O4S2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.08
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC
• InChI: InChI=1S/C25H23ClN4O4S2/c1-3-30-20(13-34-18-7-5-4-6-8-18)28-29-25(30)36-15-21(31)27-23-22(24(32)33-2)19(14-35-23)16-9-11-17(26)12-10-16/h4-12,14H,3,13,15H2,1-2H3,(H,27,31)
• InChIKey: WTGNKNHKPAVRNO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.78
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-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19733254) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC.

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

The InChIKey is WTGNKNHKPAVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S2/c1-3-30-20(13-34-18-7-5-4-6-8-18)28-29-25(30)36-15-21(31)27-23-22(24(32)33-2)19(14-35-23)16-9-11-17(26)12-10-16/h4-12,14H,3,13,15H2,1-2H3,(H,27,31).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 543.07 g/mol, XLogP of 5.78, 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19733254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).