N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H19N5OS3 — CID 19642732

About N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642732) has the molecular formula C23H19N5OS3 and a molecular weight of 477.64 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19642732
• Molecular Formula: C23H19N5OS3
• Molecular Weight: 477.64 g/mol
• Exact Mass: 477.08
• IUPAC Name: N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1csc(C)c1-c1ccccc1
• InChI: InChI=1S/C23H19N5OS3/c1-3-10-28-21(18-13-31-15(2)20(18)16-7-5-4-6-8-16)26-27-23(28)32-14-19(29)25-22-17(12-24)9-11-30-22/h3-9,11,13H,1,10,14H2,2H3,(H,25,29)
• InChIKey: CTRADRONTCEDTE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.64
LogP ≤ 5	5.83
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 N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642732) is N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1csc(C)c1-c1ccccc1.

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

The InChIKey is CTRADRONTCEDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS3/c1-3-10-28-21(18-13-31-15(2)20(18)16-7-5-4-6-8-16)26-27-23(28)32-14-19(29)25-22-17(12-24)9-11-30-22/h3-9,11,13H,1,10,14H2,2H3,(H,25,29).

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

N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).