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

C28H28N4O5S2 — CID 19635005

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19635005) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19635005
• Molecular Formula: C28H28N4O5S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.15
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)Oc1ccccc1
• InChI: InChI=1S/C28H28N4O5S2/c1-5-15-32-25(18(2)37-21-9-7-6-8-10-21)30-31-28(32)39-17-23(33)29-26-24(27(34)36-4)22(16-38-26)19-11-13-20(35-3)14-12-19/h5-14,16,18H,1,15,17H2,2-4H3,(H,29,33)
• InChIKey: LBPUVNYFGZJOJB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19635005) is methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)Oc1ccccc1.

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

The InChIKey is LBPUVNYFGZJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-5-15-32-25(18(2)37-21-9-7-6-8-10-21)30-31-28(32)39-17-23(33)29-26-24(27(34)36-4)22(16-38-26)19-11-13-20(35-3)14-12-19/h5-14,16,18H,1,15,17H2,2-4H3,(H,29,33).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(1-phenoxyethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19635005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).