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

C25H25ClN4O3S3 — CID 19719054

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19719054) has the molecular formula C25H25ClN4O3S3 and a molecular weight of 561.15 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19719054
• Molecular Formula: C25H25ClN4O3S3
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.08
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCc1cc(-c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C(C)C)cs1
• InChI: InChI=1S/C25H25ClN4O3S3/c1-5-18-10-16(11-34-18)22-28-29-25(30(22)14(2)3)36-13-20(31)27-23-21(24(32)33-4)19(12-35-23)15-6-8-17(26)9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,31)
• InChIKey: PAUHGBQHISRYCI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	7.05
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-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19719054) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-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-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(-c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C(C)C)cs1.

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

The InChIKey is PAUHGBQHISRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S3/c1-5-18-10-16(11-34-18)22-28-29-25(30(22)14(2)3)36-13-20(31)27-23-21(24(32)33-4)19(12-35-23)15-6-8-17(26)9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,31).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 561.15 g/mol, XLogP of 7.05, 9 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-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19719054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).