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

C18H18N8O2S2 — CID 17049395

About 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 17049395) has the molecular formula C18H18N8O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 17049395
• Molecular Formula: C18H18N8O2S2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.10
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3ccco3)n2N)sc2c1CCCC2
• InChI: InChI=1S/C18H18N8O2S2/c19-8-13-12-5-1-2-6-14(12)30-16(13)22-15(27)10-29-18-25-24-17(26(18)20)23-21-9-11-4-3-7-28-11/h3-4,7,9H,1-2,5-6,10,20H2,(H,22,27)(H,23,24)/b21-9+
• InChIKey: PPYPBGMPKPHRKX-ZVBGSRNCSA-N
• XLogP: 2.57
• TPSA: 147.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 17049395) is 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3ccco3)n2N)sc2c1CCCC2.

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

The InChIKey is PPYPBGMPKPHRKX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18N8O2S2/c19-8-13-12-5-1-2-6-14(12)30-16(13)22-15(27)10-29-18-25-24-17(26(18)20)23-21-9-11-4-3-7-28-11/h3-4,7,9H,1-2,5-6,10,20H2,(H,22,27)(H,23,24)/b21-9+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)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-(furan-2-ylmethylidene)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 442.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)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 17049395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).