2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

C26H23N5OS3 — CID 19723584

About 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19723584) has the molecular formula C26H23N5OS3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19723584
• Molecular Formula: C26H23N5OS3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C26H23N5OS3/c1-4-11-31-24(20-13-33-22-8-6-5-7-19(20)22)29-30-26(31)35-15-23(32)28-25-27-21(14-34-25)18-10-9-16(2)17(3)12-18/h4-10,12-14H,1,11,15H2,2-3H3,(H,27,28,32)
• InChIKey: VLSYQKNHAFAGAY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 72.70 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	517.71
LogP ≤ 5	6.82
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-[4-(3,4-dimethylphenyl)-1,3-thiazol-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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 19723584) is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-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-[4-(3,4-dimethylphenyl)-1,3-thiazol-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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is VLSYQKNHAFAGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS3/c1-4-11-31-24(20-13-33-22-8-6-5-7-19(20)22)29-30-26(31)35-15-23(32)28-25-27-21(14-34-25)18-10-9-16(2)17(3)12-18/h4-10,12-14H,1,11,15H2,2-3H3,(H,27,28,32).

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

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 517.71 g/mol, XLogP of 6.82, 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-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19723584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).