[2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate

C28H39N5O4S — CID 142660326

About [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate

[2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate (PubChem CID 142660326) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
• PubChem CID: 142660326
• Molecular Formula: C28H39N5O4S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.27
• IUPAC Name: [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
• SMILES: COc1cc(CN(C(N)=S)C(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1OCCN=[N+]=[N-]
• InChI: InChI=1S/C28H39N5O4S/c1-19-7-8-21(15-20(19)2)9-11-23(18-37-26(34)28(3,4)5)33(27(29)38)17-22-10-12-24(25(16-22)35-6)36-14-13-31-32-30/h7-8,10,12,15-16,23H,9,11,13-14,17-18H2,1-6H3,(H2,29,38)
• InChIKey: QGGDLNUCOSOSGS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate (CID 142660326) is [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate is COc1cc(CN(C(N)=S)C(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1OCCN=[N+]=[N-].

What is the InChIKey of [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The InChIKey is QGGDLNUCOSOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S/c1-19-7-8-21(15-20(19)2)9-11-23(18-37-26(34)28(3,4)5)33(27(29)38)17-22-10-12-24(25(16-22)35-6)36-14-13-31-32-30/h7-8,10,12,15-16,23H,9,11,13-14,17-18H2,1-6H3,(H2,29,38).

What are the key properties of [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

[2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate has a molecular weight of 541.72 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142660326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).