2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

C20H26N4O4S2 — CID 24558660

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 24558660) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• PubChem CID: 24558660
• Molecular Formula: C20H26N4O4S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCCc2ccccc2OC)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H26N4O4S2/c1-3-11-24-19(16-9-12-30(26,27)14-16)22-23-20(24)29-13-18(25)21-10-8-15-6-4-5-7-17(15)28-2/h3-7,16H,1,8-14H2,2H3,(H,21,25)
• InChIKey: LTQSTHQQTSXOOR-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 24558660) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is C=CCn1c(SCC(=O)NCCc2ccccc2OC)nnc1C1CCS(=O)(=O)C1.

What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?

The InChIKey is LTQSTHQQTSXOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-3-11-24-19(16-9-12-30(26,27)14-16)22-23-20(24)29-13-18(25)21-10-8-15-6-4-5-7-17(15)28-2/h3-7,16H,1,8-14H2,2H3,(H,21,25).

What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 24558660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).