2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C22H24N8OS2 — CID 17076219

About 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 17076219) has the molecular formula C22H24N8OS2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 17076219
• Molecular Formula: C22H24N8OS2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CC/C(=N\Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N)c1ccccc1
• InChI: InChI=1S/C22H24N8OS2/c1-2-17(14-8-4-3-5-9-14)26-27-21-28-29-22(30(21)24)32-13-19(31)25-20-16(12-23)15-10-6-7-11-18(15)33-20/h3-5,8-9H,2,6-7,10-11,13,24H2,1H3,(H,25,31)(H,27,28)/b26-17+
• InChIKey: QRHWWTRWJHMPLL-YZSQISJMSA-N
• XLogP: 3.76
• TPSA: 134.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 17076219) is 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC/C(=N\Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N)c1ccccc1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is QRHWWTRWJHMPLL-YZSQISJMSA-N. The full InChI is InChI=1S/C22H24N8OS2/c1-2-17(14-8-4-3-5-9-14)26-27-21-28-29-22(30(21)24)32-13-19(31)25-20-16(12-23)15-10-6-7-11-18(15)33-20/h3-5,8-9H,2,6-7,10-11,13,24H2,1H3,(H,25,31)(H,27,28)/b26-17+.

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

2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 480.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 17076219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).