benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N4O6S2 — CID 88803576

About benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88803576) has the molecular formula C29H26N4O6S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88803576
• Molecular Formula: C29H26N4O6S2
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.13
• IUPAC Name: benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N/N=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S(=O)C1
• InChI: InChI=1S/C29H26N4O6S2/c1-18(34)32-30-16-21-17-41(38)28-24(31-23(35)15-22-13-8-14-40-22)27(36)33(28)25(21)29(37)39-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,16,24,26,28H,15,17H2,1H3,(H,31,35)(H,32,34)/b30-16+/t24?,28-,41?/m1/s1
• InChIKey: PBOAVOPQBPVALS-XCSDMTCESA-N
• XLogP: 2.41
• TPSA: 134.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88803576) is benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N/N=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S(=O)C1.

What is the InChIKey of benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PBOAVOPQBPVALS-XCSDMTCESA-N. The full InChI is InChI=1S/C29H26N4O6S2/c1-18(34)32-30-16-21-17-41(38)28-24(31-23(35)15-22-13-8-14-40-22)27(36)33(28)25(21)29(37)39-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,16,24,26,28H,15,17H2,1H3,(H,31,35)(H,32,34)/b30-16+/t24?,28-,41?/m1/s1.

What are the key properties of benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(E)-(acetylhydrazinylidene)methyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88803576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).