2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide

C34H32N8O6S2 — CID 17325057

About 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide

2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide (PubChem CID 17325057) has the molecular formula C34H32N8O6S2 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide.

Molecular Properties

• Compound Name: 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
• PubChem CID: 17325057
• Molecular Formula: C34H32N8O6S2
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.19
• IUPAC Name: 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
• SMILES: CCOc1ccc2nc(SCC(=O)NNC(=O)c3ccc4cc(C(=O)NNC(=O)CSc5nc6ccc(OCC)cc6[nH]5)ccc4c3)[nH]c2c1
• InChI: InChI=1S/C34H32N8O6S2/c1-3-47-23-9-11-25-27(15-23)37-33(35-25)49-17-29(43)39-41-31(45)21-7-5-20-14-22(8-6-19(20)13-21)32(46)42-40-30(44)18-50-34-36-26-12-10-24(48-4-2)16-28(26)38-34/h5-16H,3-4,17-18H2,1-2H3,(H,35,37)(H,36,38)(H,39,43)(H,40,44)(H,41,45)(H,42,46)
• InChIKey: XZRBCFBBXOYUBR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 192.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The IUPAC name of 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide (CID 17325057) is 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide.

What is the SMILES notation for 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The canonical SMILES for 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide is CCOc1ccc2nc(SCC(=O)NNC(=O)c3ccc4cc(C(=O)NNC(=O)CSc5nc6ccc(OCC)cc6[nH]5)ccc4c3)[nH]c2c1.

What is the InChIKey of 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The InChIKey is XZRBCFBBXOYUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O6S2/c1-3-47-23-9-11-25-27(15-23)37-33(35-25)49-17-29(43)39-41-31(45)21-7-5-20-14-22(8-6-19(20)13-21)32(46)42-40-30(44)18-50-34-36-26-12-10-24(48-4-2)16-28(26)38-34/h5-16H,3-4,17-18H2,1-2H3,(H,35,37)(H,36,38)(H,39,43)(H,40,44)(H,41,45)(H,42,46).

What are the key properties of 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide has a molecular weight of 712.81 g/mol, XLogP of 4.50, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide is sourced from PubChem (CID 17325057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).