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

C26H25ClN4O4S2 — CID 19632102

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19632102) has the molecular formula C26H25ClN4O4S2 and a molecular weight of 557.10 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19632102
• Molecular Formula: C26H25ClN4O4S2
• Molecular Weight: 557.10 g/mol
• Exact Mass: 556.10
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCc1ccc(OCc2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C)cc1
• InChI: InChI=1S/C26H25ClN4O4S2/c1-4-16-5-11-19(12-6-16)35-13-21-29-30-26(31(21)2)37-15-22(32)28-24-23(25(33)34-3)20(14-36-24)17-7-9-18(27)10-8-17/h5-12,14H,4,13,15H2,1-3H3,(H,28,32)
• InChIKey: STIIFKXSCPXFIM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	5.86
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-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19632102) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-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-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1ccc(OCc2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C)cc1.

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

The InChIKey is STIIFKXSCPXFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S2/c1-4-16-5-11-19(12-6-16)35-13-21-29-30-26(31(21)2)37-15-22(32)28-24-23(25(33)34-3)20(14-36-24)17-7-9-18(27)10-8-17/h5-12,14H,4,13,15H2,1-3H3,(H,28,32).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 557.10 g/mol, XLogP of 5.86, 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-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19632102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).