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

C28H30N4O4S2 — CID 17304764

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

methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 17304764) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 17304764
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
• InChI: InChI=1S/C28H30N4O4S2/c1-6-32-23(14-36-22-9-7-8-18(3)19(22)4)30-31-28(32)38-16-24(33)29-26-25(27(34)35-5)21(15-37-26)20-12-10-17(2)11-13-20/h7-13,15H,6,14,16H2,1-5H3,(H,29,33)
• InChIKey: YPUIUDJQVRXIMG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	6.05
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 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 17304764) is methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC.

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

The InChIKey is YPUIUDJQVRXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-6-32-23(14-36-22-9-7-8-18(3)19(22)4)30-31-28(32)38-16-24(33)29-26-25(27(34)35-5)21(15-37-26)20-12-10-17(2)11-13-20/h7-13,15H,6,14,16H2,1-5H3,(H,29,33).

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

methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 550.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).