2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C26H25N5OS3 — CID 19723706

About 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 19723706) has the molecular formula C26H25N5OS3 and a molecular weight of 519.72 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 19723706
• Molecular Formula: C26H25N5OS3
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(CC)C3)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C26H25N5OS3/c1-3-11-31-24(20-14-33-21-8-6-5-7-17(20)21)29-30-26(31)34-15-23(32)28-25-19(13-27)18-10-9-16(4-2)12-22(18)35-25/h3,5-8,14,16H,1,4,9-12,15H2,2H3,(H,28,32)
• InChIKey: ISLLKURKBUYNJP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	6.52
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-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 19723706) is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(CC)C3)nnc1-c1csc2ccccc12.

What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is ISLLKURKBUYNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS3/c1-3-11-31-24(20-14-33-21-8-6-5-7-17(20)21)29-30-26(31)34-15-23(32)28-25-19(13-27)18-10-9-16(4-2)12-22(18)35-25/h3,5-8,14,16H,1,4,9-12,15H2,2H3,(H,28,32).

What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 519.72 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 19723706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).