N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C17H23N7O3S2 — CID 53306389

About N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 53306389) has the molecular formula C17H23N7O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 53306389
• Molecular Formula: C17H23N7O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.13
• IUPAC Name: N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)NN)n1NC(C)=O)CCCC2
• InChI: InChI=1S/C17H23N7O3S2/c1-9(25)19-16-12(11-5-3-4-6-13(11)29-16)7-14-21-22-17(24(14)23-10(2)26)28-8-15(27)20-18/h3-8,18H2,1-2H3,(H,19,25)(H,20,27)(H,23,26)
• InChIKey: WHYNIAPMAFAUQX-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 53306389) is N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)NN)n1NC(C)=O)CCCC2.

What is the InChIKey of N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is WHYNIAPMAFAUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3S2/c1-9(25)19-16-12(11-5-3-4-6-13(11)29-16)7-14-21-22-17(24(14)23-10(2)26)28-8-15(27)20-18/h3-8,18H2,1-2H3,(H,19,25)(H,20,27)(H,23,26).

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

N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 53306389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).