methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C26H26N4O4S2 — CID 17304399

About methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 17304399) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 17304399
• Molecular Formula: C26H26N4O4S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.14
• IUPAC Name: methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OC
• InChI: InChI=1S/C26H26N4O4S2/c1-4-30-21(14-34-20-13-9-8-10-17(20)2)28-29-26(30)36-16-22(31)27-24-23(25(32)33-3)19(15-35-24)18-11-6-5-7-12-18/h5-13,15H,4,14,16H2,1-3H3,(H,27,31)
• InChIKey: JWOYBHBTCBEWKU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.43
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 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 17304399) is methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OC.

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

The InChIKey is JWOYBHBTCBEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-4-30-21(14-34-20-13-9-8-10-17(20)2)28-29-26(30)36-16-22(31)27-24-23(25(32)33-3)19(15-35-24)18-11-6-5-7-12-18/h5-13,15H,4,14,16H2,1-3H3,(H,27,31).

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

methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17304399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).