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

C24H23N3O9S2 — CID 70620324

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

(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70620324) has the molecular formula C24H23N3O9S2 and a molecular weight of 561.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-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)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70620324
• Molecular Formula: C24H23N3O9S2
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.09
• IUPAC Name: (4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@]12SCC(COC(C)=O)=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N1C(=O)[C@H]2NC(=O)Cc1cccs1
• InChI: InChI=1S/C24H23N3O9S2/c1-14(28)35-12-16-13-38-24(34-2)21(25-19(29)10-18-4-3-9-37-18)22(30)26(24)20(16)23(31)36-11-15-5-7-17(8-6-15)27(32)33/h3-9,21H,10-13H2,1-2H3,(H,25,29)/t21-,24-/m1/s1
• InChIKey: KGHOLCJZWHRRLV-ZJSXRUAMSA-N
• XLogP: 2.13
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-(acetyloxymethyl)-6-methoxy-8-oxo-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)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70620324) is (4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-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)-3-(acetyloxymethyl)-6-methoxy-8-oxo-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)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@]12SCC(COC(C)=O)=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N1C(=O)[C@H]2NC(=O)Cc1cccs1.

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

The InChIKey is KGHOLCJZWHRRLV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H23N3O9S2/c1-14(28)35-12-16-13-38-24(34-2)21(25-19(29)10-18-4-3-9-37-18)22(30)26(24)20(16)23(31)36-11-15-5-7-17(8-6-15)27(32)33/h3-9,21H,10-13H2,1-2H3,(H,25,29)/t21-,24-/m1/s1.

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

(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 561.59 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70620324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).