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

C24H28N4O4S2 — CID 21165471

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

methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 21165471) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 21165471
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc(C)c(CC)c1C(=O)OC
• InChI: InChI=1S/C24H28N4O4S2/c1-6-12-28-19(13-32-17-10-8-15(3)9-11-17)26-27-24(28)33-14-20(29)25-22-21(23(30)31-5)18(7-2)16(4)34-22/h6,8-11H,1,7,12-14H2,2-5H3,(H,25,29)
• InChIKey: VZQKYUQEFIGQSW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 21165471) is methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc(C)c(CC)c1C(=O)OC.

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

The InChIKey is VZQKYUQEFIGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-6-12-28-19(13-32-17-10-8-15(3)9-11-17)26-27-24(28)33-14-20(29)25-22-21(23(30)31-5)18(7-2)16(4)34-22/h6,8-11H,1,7,12-14H2,2-5H3,(H,25,29).

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

methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 21165471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).