2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C17H21N5O4S3 — CID 31873361

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

2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 31873361) has the molecular formula C17H21N5O4S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
• PubChem CID: 31873361
• Molecular Formula: C17H21N5O4S3
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.08
• IUPAC Name: 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N5O4S3/c1-2-6-22-15(12-5-8-29(25,26)11-12)20-21-17(22)28-10-14(23)19-16(24)18-9-13-4-3-7-27-13/h2-4,7,12H,1,5-6,8-11H2,(H2,18,19,23,24)/t12-/m0/s1
• InChIKey: LIYZUXYQHNZQEX-LBPRGKRZSA-N
• XLogP: 1.55
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
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 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?

The IUPAC name of 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 31873361) is 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1[C@H]1CCS(=O)(=O)C1.

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

The InChIKey is LIYZUXYQHNZQEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O4S3/c1-2-6-22-15(12-5-8-29(25,26)11-12)20-21-17(22)28-10-14(23)19-16(24)18-9-13-4-3-7-27-13/h2-4,7,12H,1,5-6,8-11H2,(H2,18,19,23,24)/t12-/m0/s1.

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

2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 455.59 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 31873361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).