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

C25H26N4O4S3 — CID 19719210

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19719210) has the molecular formula C25H26N4O4S3 and a molecular weight of 542.71 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19719210
• Molecular Formula: C25H26N4O4S3
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.11
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCCc1cc(-c2nnc(SCC(=O)Nc3scc(-c4ccc(OC)cc4)c3C(=O)OC)n2C)cs1
• InChI: InChI=1S/C25H26N4O4S3/c1-5-6-18-11-16(12-34-18)22-27-28-25(29(22)2)36-14-20(30)26-23-21(24(31)33-4)19(13-35-23)15-7-9-17(32-3)10-8-15/h7-13H,5-6,14H2,1-4H3,(H,26,30)
• InChIKey: YZJJBTXHXUZAOI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19719210) is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCCc1cc(-c2nnc(SCC(=O)Nc3scc(-c4ccc(OC)cc4)c3C(=O)OC)n2C)cs1.

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

The InChIKey is YZJJBTXHXUZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S3/c1-5-6-18-11-16(12-34-18)22-27-28-25(29(22)2)36-14-20(30)26-23-21(24(31)33-4)19(13-35-23)15-7-9-17(32-3)10-8-15/h7-13H,5-6,14H2,1-4H3,(H,26,30).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 542.71 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19719210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).