(4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H22N4O7S2 — CID 131714475

About (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131714475) has the molecular formula C24H22N4O7S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131714475
• Molecular Formula: C24H22N4O7S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.09
• IUPAC Name: (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(/N=C3\CCCO3)CS[C@H]12
• InChI: InChI=1S/C24H22N4O7S2/c29-18(11-16-3-2-10-36-16)26-20-22(30)27-21(17(13-37-23(20)27)25-19-4-1-9-34-19)24(31)35-12-14-5-7-15(8-6-14)28(32)33/h2-3,5-8,10,20,23H,1,4,9,11-13H2,(H,26,29)/b25-19+/t20-,23-/m1/s1
• InChIKey: PDEVORWNAXDYFL-KYAQNKNXSA-N
• XLogP: 2.76
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131714475) is (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(/N=C3\CCCO3)CS[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PDEVORWNAXDYFL-KYAQNKNXSA-N. The full InChI is InChI=1S/C24H22N4O7S2/c29-18(11-16-3-2-10-36-16)26-20-22(30)27-21(17(13-37-23(20)27)25-19-4-1-9-34-19)24(31)35-12-14-5-7-15(8-6-14)28(32)33/h2-3,5-8,10,20,23H,1,4,9,11-13H2,(H,26,29)/b25-19+/t20-,23-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131714475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).