[4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H22N4O3S2 — CID 32981950

About [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 32981950) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 32981950
• Molecular Formula: C24H22N4O3S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.11
• IUPAC Name: [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCn1c(SCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C24H22N4O3S2/c1-3-28-22(17-7-4-6-16(2)14-17)26-27-24(28)33-15-21(29)31-19-11-9-18(10-12-19)25-23(30)20-8-5-13-32-20/h4-14H,3,15H2,1-2H3,(H,25,30)
• InChIKey: KYYMTPOXCWVJIX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 32981950) is [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccc(C)c1.

What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is KYYMTPOXCWVJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-3-28-22(17-7-4-6-16(2)14-17)26-27-24(28)33-15-21(29)31-19-11-9-18(10-12-19)25-23(30)20-8-5-13-32-20/h4-14H,3,15H2,1-2H3,(H,25,30).

What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

[4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 478.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 32981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).