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

C26H26N4O3S2 — CID 19644229

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19644229) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19644229
• Molecular Formula: C26H26N4O3S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.14
• IUPAC Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1
• InChI: InChI=1S/C26H26N4O3S2/c1-15-7-10-19(11-8-15)30-18(4)28-29-26(30)35-14-22(31)27-24-23(25(32)33-5)21(13-34-24)20-12-16(2)6-9-17(20)3/h6-13H,14H2,1-5H3,(H,27,31)
• InChIKey: AZODTOGQLQDFAD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19644229) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1.

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

The InChIKey is AZODTOGQLQDFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-15-7-10-19(11-8-15)30-18(4)28-29-26(30)35-14-22(31)27-24-23(25(32)33-5)21(13-34-24)20-12-16(2)6-9-17(20)3/h6-13H,14H2,1-5H3,(H,27,31).

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19644229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).