2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide

C21H19ClN6OS2 — CID 53046852

About 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide

2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide (PubChem CID 53046852) has the molecular formula C21H19ClN6OS2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide
• PubChem CID: 53046852
• Molecular Formula: C21H19ClN6OS2
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.08
• IUPAC Name: 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1sc2ncccc2c1N
• InChI: InChI=1S/C21H19ClN6OS2/c1-3-9-28-19(18-17(23)14-5-4-8-24-20(14)31-18)26-27-21(28)30-11-16(29)25-13-6-7-15(22)12(2)10-13/h3-8,10H,1,9,11,23H2,2H3,(H,25,29)
• InChIKey: LRCSEVXLKHWGST-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
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-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide?

The IUPAC name of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide (CID 53046852) is 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1sc2ncccc2c1N.

What is the InChIKey of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide?

The InChIKey is LRCSEVXLKHWGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS2/c1-3-9-28-19(18-17(23)14-5-4-8-24-20(14)31-18)26-27-21(28)30-11-16(29)25-13-6-7-15(22)12(2)10-13/h3-8,10H,1,9,11,23H2,2H3,(H,25,29).

What are the key properties of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide?

2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide has a molecular weight of 471.01 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide is sourced from PubChem (CID 53046852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).