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

C30H34N4O4S2 — CID 19643736

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

methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19643736) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• PubChem CID: 19643736
• Molecular Formula: C30H34N4O4S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.20
• IUPAC Name: methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1C(C)Oc1ccc(C)cc1C
• InChI: InChI=1S/C30H34N4O4S2/c1-8-34-27(21(6)38-24-12-10-17(2)13-20(24)5)32-33-30(34)40-16-25(35)31-28-26(29(36)37-7)23(15-39-28)22-14-18(3)9-11-19(22)4/h9-15,21H,8,16H2,1-7H3,(H,31,35)
• InChIKey: WZGTYJGFURZIRB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	6.92
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-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 19643736) is methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1C(C)Oc1ccc(C)cc1C.

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

The InChIKey is WZGTYJGFURZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-8-34-27(21(6)38-24-12-10-17(2)13-20(24)5)32-33-30(34)40-16-25(35)31-28-26(29(36)37-7)23(15-39-28)22-14-18(3)9-11-19(22)4/h9-15,21H,8,16H2,1-7H3,(H,31,35).

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

methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 578.76 g/mol, XLogP of 6.92, 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-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19643736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).